 vasp.6.3.1 04May22 (build Jun 07 2022 20:23:04) complex                        
  
 executed on             LinuxIFC date 2023.06.06  14:42:21
 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   =  874.8    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
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   64161

 maximum and minimum number of plane-waves per node :      2678     2670

 maximum number of plane-waves:     64161
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   25
   IXMIN=  -26   IYMIN=  -26   IZMIN=  -25


 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    93215. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      45124. kBytes
   fftplans  :       4700. kBytes
   grid      :       7601. kBytes
   one-center:        105. kBytes
   wavefun   :       5685. 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      0.0103: real time      0.0103


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


    POTLOK:  cpu time      0.0777: real time      0.0868
    SETDIJ:  cpu time      0.0125: real time      0.0244
     EDDAV:  cpu time      2.6074: real time      2.6673
       DOS:  cpu time      0.0025: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      2.7001: real time      2.7845

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.5496934E+04  (-0.4777544E+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 =        -0.05397463
  eigenvalues    EBANDS =      1496.91401956
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5496.93433554 eV

  energy without entropy =     5496.98831017  energy(sigma->0) =     5496.96132286


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




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


     EDDAV:  cpu time      2.8299: real time      2.8482
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8324: real time      2.8507

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6981871E+04  (-0.6721229E+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 =     -5485.01139120
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1484.93710059 eV

  energy without entropy =    -1484.93710059  energy(sigma->0) =    -1484.93710059


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




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


     EDDAV:  cpu time      2.7839: real time      2.8011
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7847: real time      2.8020

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.6224219E+03  (-0.6148537E+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 =     -6107.43327193
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2107.35898131 eV

  energy without entropy =    -2107.35898131  energy(sigma->0) =    -2107.35898131


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




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


     EDDAV:  cpu time      2.8937: real time      2.9119
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      2.8986: real time      2.9168

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) :-0.1965832E+02  (-0.1953919E+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 =     -6127.09159658
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2127.01730596 eV

  energy without entropy =    -2127.01730596  energy(sigma->0) =    -2127.01730596


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




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


     EDDAV:  cpu time      3.1516: real time      3.1836
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0097: real time      0.0280
    --------------------------------------------
      LOOP:  cpu time      3.2223: real time      3.2730

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) :-0.4703960E+00  (-0.4686138E+00)
 number of electron    1199.9999599 magnetization 
 augmentation part       -0.1711311 magnetization 

 Broyden mixing:
  rms(total) = 0.11082E+02    rms(broyden)= 0.11080E+02
  rms(prec ) = 0.12556E+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 =     -6127.56199257
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2127.48770195 eV

  energy without entropy =    -2127.48770195  energy(sigma->0) =    -2127.48770195


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




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


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3517: real time      0.3555
  RMM-DIIS:  cpu time      1.1844: real time      1.1924
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0026: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8264

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3148177E+03  (-0.1298260E+03)
 number of electron    1199.9999708 magnetization 
 augmentation part      -22.7779292 magnetization 

 Broyden mixing:
  rms(total) = 0.44781E+01    rms(broyden)= 0.44771E+01
  rms(prec ) = 0.46423E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1236
  1.1236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11646.58050437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       258.79489609
  PAW double counting   =     67551.56077092   -64229.70387605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3718.63019872
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1812.67004839 eV

  energy without entropy =    -1812.67004839  energy(sigma->0) =    -1812.67004839


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




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


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3453: real time      0.3473
  RMM-DIIS:  cpu time      1.1914: real time      1.1995
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1365223E+02  (-0.2514965E+02)
 number of electron    1199.9999728 magnetization 
 augmentation part      -30.8812473 magnetization 

 Broyden mixing:
  rms(total) = 0.25694E+01    rms(broyden)= 0.25684E+01
  rms(prec ) = 0.26526E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5412
  1.5412  1.5412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11981.74477471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       294.53134752
  PAW double counting   =     93929.36327915   -90632.13758732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3408.22341159
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1826.32228322 eV

  energy without entropy =    -1826.32228322  energy(sigma->0) =    -1826.32228322


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




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


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3998: real time      0.4020
  RMM-DIIS:  cpu time      1.3078: real time      1.3164
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0546: real time      0.0553
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9755: real time      1.9882

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.3725421E+01  (-0.1877070E+01)
 number of electron    1199.9999724 magnetization 
 augmentation part      -30.3490787 magnetization 

 Broyden mixing:
  rms(total) = 0.57609E+00    rms(broyden)= 0.57606E+00
  rms(prec ) = 0.61019E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5144
  2.3958  1.0310  1.1163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11729.72704047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.08325872
  PAW double counting   =    118616.95723127  -115339.00815940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3623.79101571
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.59686185 eV

  energy without entropy =    -1822.59686185  energy(sigma->0) =    -1822.59686185


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




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


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3471: real time      0.3491
  RMM-DIIS:  cpu time      1.2539: real time      1.2625
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8695: real time      1.8814

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) :-0.3103266E+00  (-0.4404891E+00)
 number of electron    1199.9999724 magnetization 
 augmentation part      -30.9001179 magnetization 

 Broyden mixing:
  rms(total) = 0.24616E+00    rms(broyden)= 0.24614E+00
  rms(prec ) = 0.26556E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6002
  1.1689  1.1689  2.0316  2.0316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11765.00094274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.51778169
  PAW double counting   =    128028.25975184  -124757.40502453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3587.16761841
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.90718840 eV

  energy without entropy =    -1822.90718840  energy(sigma->0) =    -1822.90718840


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




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


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.4349: real time      0.4625
  RMM-DIIS:  cpu time      1.2129: real time      1.2217
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9176: real time      1.9553

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2352996E+00  (-0.3761183E+00)
 number of electron    1199.9999729 magnetization 
 augmentation part      -31.9570592 magnetization 

 Broyden mixing:
  rms(total) = 0.27034E+00    rms(broyden)= 0.27028E+00
  rms(prec ) = 0.29814E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6265
  2.6061  1.8893  0.9302  1.3534  1.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11854.88731297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       293.16803652
  PAW double counting   =    126133.50946017  -122861.45425224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3505.36728319
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.14248797 eV

  energy without entropy =    -1823.14248797  energy(sigma->0) =    -1823.14248797


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




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


    POTLOK:  cpu time      0.0673: real time      0.0818
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3426: real time      0.3449
  RMM-DIIS:  cpu time      1.1886: real time      1.1984
    ORTHCH:  cpu time      0.1411: real time      0.1419
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8389

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1336181E+00  (-0.1509071E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.5217954 magnetization 

 Broyden mixing:
  rms(total) = 0.10161E+00    rms(broyden)= 0.10160E+00
  rms(prec ) = 0.11226E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5747
  2.6527  2.3648  1.2994  1.2994  1.0254  0.8064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11769.72319793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.79115703
  PAW double counting   =    127929.79776279  -124658.52278154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3583.24067392
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.00886982 eV

  energy without entropy =    -1823.00886982  energy(sigma->0) =    -1823.00886982


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




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


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4196: real time      0.4228
  RMM-DIIS:  cpu time      1.2083: real time      1.2181
    ORTHCH:  cpu time      0.1363: real time      0.1370
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8971: real time      1.9117

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) : 0.1446524E-01  (-0.1126737E-01)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.4952698 magnetization 

 Broyden mixing:
  rms(total) = 0.67659E-01    rms(broyden)= 0.67652E-01
  rms(prec ) = 0.75953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6156
  2.8469  2.1966  2.1966  1.0981  1.0981  0.9363  0.9363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11785.03238964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       287.87213882
  PAW double counting   =    127639.78800672  -124368.29208924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3569.21893498
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.99440459 eV

  energy without entropy =    -1822.99440459  energy(sigma->0) =    -1822.99440459


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




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


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3462: real time      0.3486
  RMM-DIIS:  cpu time      1.1823: real time      1.1920
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0492: real time      0.0500
    CHARGE:  cpu time      0.3945: real time      0.3957
    MIXING:  cpu time      0.2018: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time      2.3831: real time      2.3994

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) : 0.1156736E-01  (-0.7716623E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6428496 magnetization 

 Broyden mixing:
  rms(total) = 0.80679E-02    rms(broyden)= 0.80485E-02
  rms(prec ) = 0.85291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5455
  2.9010  2.2464  2.2464  1.0660  1.0660  1.1390  0.9411  0.7580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11804.26496132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.37298656
  PAW double counting   =    127659.43104636  -124388.03438601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.37638655
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98283723 eV

  energy without entropy =    -1822.98283723  energy(sigma->0) =    -1822.98283723


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




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


    POTLOK:  cpu time      0.0633: real time      0.0641
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.9338: real time      0.9423
  RMM-DIIS:  cpu time      1.2999: real time      1.3104
    ORTHCH:  cpu time      0.1329: real time      0.1336
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.5069: real time      2.5278

 eigenvalue-minimisations  :  1665
 total energy-change (2. order) :-0.1363003E-02  (-0.1511902E-02)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6745934 magnetization 

 Broyden mixing:
  rms(total) = 0.52925E-02    rms(broyden)= 0.52769E-02
  rms(prec ) = 0.59158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5187
  2.9467  2.4654  2.4654  1.2037  1.0592  1.0592  0.9678  0.7505  0.7505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11802.45473182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.19924283
  PAW double counting   =    127602.54746723  -124331.09671785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3553.06832435
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98420023 eV

  energy without entropy =    -1822.98420023  energy(sigma->0) =    -1822.98420023


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




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


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3471: real time      0.3495
  RMM-DIIS:  cpu time      1.1469: real time      1.1565
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7653: real time      1.7788

 eigenvalue-minimisations  :  1434
 total energy-change (2. order) :-0.4142262E-04  (-0.1495525E-03)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6725709 magnetization 

 Broyden mixing:
  rms(total) = 0.28408E-02    rms(broyden)= 0.28404E-02
  rms(prec ) = 0.29465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5652
  3.4254  2.5188  2.5188  1.1272  1.1272  1.2173  1.2173  0.8824  0.8824  0.7353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11801.07554197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.06815958
  PAW double counting   =    127588.28024978  -124316.81788296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.32808983
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98424165 eV

  energy without entropy =    -1822.98424165  energy(sigma->0) =    -1822.98424165


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




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


    POTLOK:  cpu time      0.0786: real time      0.0796
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3435: real time      0.3459
  RMM-DIIS:  cpu time      0.9727: real time      0.9803
    ORTHCH:  cpu time      0.1367: real time      0.1375
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5452: real time      1.5570

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.3476492E-04  (-0.3824501E-04)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6725709 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.25479526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.97863929
  PAW double counting   =    127560.01437296  -124288.52674742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.08460973
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98427642 eV

  energy without entropy =    -1822.98427642  energy(sigma->0) =    -1822.98427642


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




 average (electrostatic) potential at core
  the test charge radii are     1.2767  0.7089
  (the norm of the test charge is              1.0000)
       1 -13.1231       2 -13.1231       3 -13.1231       4 -13.1232       5 -13.1231
       6 -13.1231       7 -13.1232       8 -13.1232       9 -13.1232      10 -13.1232
      11 -13.1232      12 -13.1232      13 -13.1231      14 -13.1232      15 -13.1232
      16 -13.1232      17 -13.1232      18 -13.1231      19 -13.1232      20 -13.1232
      21 -13.1232      22 -13.1232      23 -13.1231      24 -13.1232      25 -13.1231
      26 -13.1232      27 -13.1232      28 -13.1232      29 -13.1232      30 -13.1231
      31 -13.1232      32 -13.1232      33 -13.1232      34 -13.1231      35 -13.1232
      36 -13.1231      37 -13.1231      38 -13.1231      39 -13.1231      40 -13.1231
      41 -13.1231      42 -13.1231      43 -13.1232      44 -13.1231      45 -13.1231
      46 -13.1232      47 -13.1232      48 -13.1232      49 -13.1232      50 -13.1232
      51 -13.1232      52 -13.1231      53 -13.1232      54 -13.1232      55 -13.1232
      56 -13.1231      57 -13.1232      58 -13.1232      59 -13.1232      60 -13.1232
      61 -13.1232      62 -13.1232      63 -13.1231      64 -13.1232      65 -13.1232
      66 -13.1232      67 -13.1231      68 -13.1232      69 -13.1232      70 -13.1232
      71 -13.1232      72 -13.1232      73 -13.1231      74 -13.1231      75 -13.1231
      76 -13.1231      77 -13.1231      78 -13.1232      79 -13.1231      80 -13.1232
      81 -13.1232      82 -13.1231      83 -13.1232      84 -13.1232      85 -13.1232
      86 -13.1232      87 -13.1232      88 -13.1231      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 -13.1231      98 -13.1231      99 -13.1232     100 -13.1231
     101 -13.1231     102 -13.1231     103 -13.1231     104 -13.1231     105 -13.1231
     106 -13.1231     107 -13.1231     108 -13.1231     109 -13.1232     110 -13.1232
     111 -13.1232     112 -13.1231     113 -13.1232     114 -13.1231     115 -13.1231
     116 -13.1231     117 -13.1231     118 -13.1231     119 -13.1231     120 -13.1231
     121 -13.1232     122 -13.1232     123 -13.1232     124 -13.1232     125 -13.1232
     126 -13.1232     127 -13.1232     128 -13.1232     129 -13.1232     130 -13.1232
     131 -13.1232     132 -13.1232     133 -13.1232     134 -13.1231     135 -13.1232
     136 -13.1231     137 -13.1231     138 -13.1231     139 -13.1232     140 -13.1232
     141 -13.1232     142 -13.1232     143 -13.1232     144 -13.1232     145 -13.1232
     146 -13.1232     147 -13.1232     148 -13.1232     149 -13.1232     150 -13.1232
     151 -64.5033     152 -64.5033     153 -64.5033     154 -64.5033     155 -64.5034
     156 -64.5034     157 -64.5034     158 -64.5034     159 -64.5034     160 -64.5034
     161 -64.5034     162 -64.5034     163 -64.5034     164 -64.5034     165 -64.5033
     166 -64.5034     167 -64.5033     168 -64.5034     169 -64.5034     170 -64.5034
     171 -64.5033     172 -64.5033     173 -64.5033     174 -64.5033     175 -64.5034
     176 -64.5034     177 -64.5034     178 -64.5033     179 -64.5033     180 -64.5033
     181 -64.5033     182 -64.5033     183 -64.5034     184 -64.5034     185 -64.5034
     186 -64.5033     187 -64.5033     188 -64.5034     189 -64.5034     190 -64.5033
     191 -64.5034     192 -64.5033     193 -64.5034     194 -64.5033     195 -64.5033
     196 -64.5034     197 -64.5034     198 -64.5033     199 -64.5034     200 -64.5035
     201 -64.5034     202 -64.5034     203 -64.5033     204 -64.5033     205 -64.5034
     206 -64.5034     207 -64.5034     208 -64.5033     209 -64.5034     210 -64.5033
     211 -64.5034     212 -64.5033     213 -64.5034     214 -64.5034     215 -64.5034
     216 -64.5034     217 -64.5035     218 -64.5034     219 -64.5034     220 -64.5034
     221 -64.5034     222 -64.5034     223 -64.5034     224 -64.5034     225 -64.5034
     226 -64.5033     227 -64.5033     228 -64.5034     229 -64.5034     230 -64.5033
     231 -64.5034     232 -64.5034     233 -64.5034     234 -64.5034     235 -64.5034
     236 -64.5034     237 -64.5034     238 -64.5034     239 -64.5034     240 -64.5033
     241 -64.5034     242 -64.5034     243 -64.5033     244 -64.5034     245 -64.5033
     246 -64.5034     247 -64.5033     248 -64.5033     249 -64.5034     250 -64.5034
     251 -64.5034     252 -64.5034     253 -64.5033     254 -64.5033     255 -64.5033
     256 -64.5034     257 -64.5034     258 -64.5034     259 -64.5034     260 -64.5034
     261 -64.5035     262 -64.5033     263 -64.5033     264 -64.5034     265 -64.5033
     266 -64.5033     267 -64.5033     268 -64.5033     269 -64.5034     270 -64.5034
     271 -64.5033     272 -64.5035     273 -64.5034     274 -64.5034     275 -64.5034
     276 -64.5034     277 -64.5033     278 -64.5034     279 -64.5034     280 -64.5034
     281 -64.5034     282 -64.5034     283 -64.5034     284 -64.5034     285 -64.5034
     286 -64.5034     287 -64.5033     288 -64.5033     289 -64.5034     290 -64.5034
     291 -64.5034     292 -64.5034     293 -64.5034     294 -64.5033     295 -64.5034
     296 -64.5034     297 -64.5034     298 -64.5033     299 -64.5033     300 -64.5034
 
 
 
 E-fermi :   3.0602     XC(G=0): -10.7280     alpha+bet :-10.7496

 Fermi energy:         3.0602029150

 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     -12.4132      2.00000
      8     -12.4132      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     -12.0276      2.00000
     16     -12.0276      2.00000
     17     -12.0276      2.00000
     18     -12.0276      2.00000
     19     -12.0276      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     -10.4425      2.00000
     85     -10.4425      2.00000
     86     -10.4425      2.00000
     87     -10.4425      2.00000
     88     -10.4425      2.00000
     89     -10.4425      2.00000
     90     -10.4425      2.00000
     91     -10.3828      2.00000
     92     -10.3828      2.00000
     93     -10.3828      2.00000
     94     -10.3828      2.00000
     95     -10.3828      2.00000
     96     -10.3828      2.00000
     97     -10.3828      2.00000
     98     -10.3828      2.00000
     99     -10.3828      2.00000
    100     -10.3828      2.00000
    101     -10.3828      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     -10.3726      2.00000
    108     -10.3726      2.00000
    109     -10.2988      2.00000
    110     -10.2988      2.00000
    111     -10.2988      2.00000
    112     -10.2988      2.00000
    113     -10.2988      2.00000
    114     -10.2988      2.00000
    115     -10.2988      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      -9.9948      2.00000
    135      -9.9948      2.00000
    136      -9.9948      2.00000
    137      -9.9947      2.00000
    138      -9.9947      2.00000
    139      -9.9821      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      -3.5352      2.00000
    155      -3.5352      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      -3.2786      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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    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      -2.1224      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
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    282      -1.5144      2.00000
    283      -1.5144      2.00000
    284      -1.5144      2.00000
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    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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    305      -1.1203      2.00000
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    309      -1.1203      2.00000
    310      -0.6497      2.00000
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    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       1.7611      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       2.0637      2.00000
    580       2.0637      2.00000
    581       2.0637      2.00000
    582       2.3156      2.00000
    583       2.3156      2.00000
    584       2.3156      2.00000
    585       2.3156      2.00000
    586       2.3156      2.00000
    587       2.3156      2.00000
    588       2.4261      2.00000
    589       2.4261      2.00000
    590       2.4261      2.00000
    591       2.4261      2.00000
    592       2.4261      2.00000
    593       2.4261      2.00000
    594       2.4940      2.00000
    595       2.4940      2.00000
    596       2.4940      2.00000
    597       2.4940      2.00000
    598       2.7213      2.00000
    599       2.7500      2.00000
    600       2.7500      2.00000
    601       4.5205      0.00000
    602       6.2259      0.00000
    603       6.2259      0.00000
    604       6.4322      0.00000
    605       6.4322      0.00000
    606       6.4322      0.00000
    607       6.4322      0.00000
    608       6.4322      0.00000
    609       6.4322      0.00000
    610       6.8949      0.00000
    611       6.9400      0.00000
    612       6.9400      0.00000
    613       6.9401      0.00000
    614       6.9401      0.00000
    615       6.9402      0.00000
    616       6.9402      0.00000
    617       6.9402      0.00000
    618       6.9402      0.00000
    619       6.9402      0.00000
    620       6.9402      0.00000
    621       6.9403      0.00000
    622       6.9403      0.00000
    623       7.0326      0.00000
    624       7.0327      0.00000
    625       7.1723      0.00000
    626       7.1724      0.00000
    627       7.1725      0.00000
    628       7.1725      0.00000
    629       7.1725      0.00000
    630       7.1726      0.00000
    631       7.1726      0.00000
    632       7.1726      0.00000
    633       7.1726      0.00000
    634       7.1726      0.00000
    635       7.1726      0.00000
    636       7.1727      0.00000
    637       7.7513      0.00000
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    639       7.7514      0.00000
    640       7.7520      0.00000
    641       7.7527      0.00000
    642       7.7544      0.00000
    643       7.9237      0.00000
    644       7.9241      0.00000
    645       7.9244      0.00000
    646       7.9245      0.00000
    647       7.9249      0.00000
    648       7.9251      0.00000
    649       7.9251      0.00000
    650       7.9254      0.00000
    651       7.9257      0.00000
    652       7.9263      0.00000
    653       7.9269      0.00000
    654       7.9280      0.00000
    655       8.0227      0.00000
    656       8.0228      0.00000
    657       8.0230      0.00000
    658       8.0230      0.00000
    659       8.0231      0.00000
    660       8.0232      0.00000
    661       8.0233      0.00000
    662       8.0234      0.00000
    663       8.0236      0.00000
    664       8.0239      0.00000
    665       8.0241      0.00000
    666       8.0253      0.00000
    667       8.0714      0.00000
    668       8.0716      0.00000
    669       8.0717      0.00000
    670       8.0717      0.00000
    671       8.0718      0.00000
    672       8.0719      0.00000
    673       8.0721      0.00000
    674       8.0724      0.00000
    675       8.0728      0.00000
    676       8.0736      0.00000
    677       8.0746      0.00000
    678       8.0774      0.00000
    679       8.2447      0.00000
    680       8.2447      0.00000
    681       8.2449      0.00000
    682       8.2451      0.00000
    683       8.2452      0.00000
    684       8.2460      0.00000
    685       8.2566      0.00000
    686       8.2569      0.00000
    687       8.2583      0.00000
    688       8.2600      0.00000
    689       8.2618      0.00000
    690       8.2682      0.00000
    691       8.2778      0.00000
    692       8.2780      0.00000
    693       8.2796      0.00000
    694       8.2822      0.00000
    695       8.2859      0.00000
    696       8.2905      0.00000
    697       8.4450      0.00000
    698       8.4466      0.00000
    699       8.4469      0.00000
    700       8.4473      0.00000
    701       8.4480      0.00000
    702       8.4486      0.00000
    703       8.4490      0.00000
    704       8.4495      0.00000
    705       8.4497      0.00000
    706       8.4500      0.00000
    707       8.4503      0.00000
    708       8.4509      0.00000
    709       8.4521      0.00000
    710       8.4527      0.00000
    711       8.4542      0.00000
    712       8.4605      0.00000
    713       8.4642      0.00000
    714       8.4726      0.00000
    715       8.9441      0.00000
    716       8.9462      0.00000
    717       8.9482      0.00000
    718       8.9487      0.00000
    719       8.9511      0.00000
    720       8.9529      0.00000
    721       8.9553      0.00000
    722       8.9595      0.00000
    723       8.9619      0.00000
    724       8.9673      0.00000
    725       8.9730      0.00000
    726       8.9865      0.00000
    727       9.0516      0.00000
    728       9.0566      0.00000
    729       9.0611      0.00000
    730       9.0682      0.00000
    731       9.0794      0.00000
    732       9.1073      0.00000
    733       9.1965      0.00000
    734       9.1988      0.00000
    735       9.2021      0.00000
    736       9.2050      0.00000
    737       9.2128      0.00000
    738       9.2299      0.00000
    739       9.2308      0.00000
    740       9.2377      0.00000
    741       9.2697      0.00000
    742       9.2866      0.00000
    743       9.3185      0.00000
    744       9.3593      0.00000
    745       9.3798      0.00000
    746       9.4059      0.00000
    747       9.4439      0.00000
    748       9.4794      0.00000
    749       9.5212      0.00000
    750       9.5376      0.00000
    751       9.5579      0.00000
    752       9.5929      0.00000
    753       9.7093      0.00000
    754       9.8268      0.00000
    755      10.0368      0.00000
    756      10.0903      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      0.0727: real time      0.0731
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6703: real time      0.6744
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0001: real time      0.0010

 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
 -----------------------------------------------------------------------------------------------
   0.657E-04 0.184E-03 -.940E+00   0.528E-05 -.964E-04 0.918E+00   -.454E-02 -.262E-02 0.215E-01   -.203E-04 -.520E-04 -.381E-04
   0.782E-04 0.135E-03 -.939E+00   0.239E-04 -.113E-03 0.918E+00   -.455E-02 -.264E-02 0.215E-01   -.807E-04 0.373E-04 0.284E-04
   0.668E-04 0.136E-03 -.939E+00   -.265E-04 -.795E-04 0.918E+00   -.454E-02 -.263E-02 0.214E-01   -.796E-05 -.205E-04 0.337E-04
   -.119E-03 0.147E-04 -.939E+00   0.118E-03 0.718E-05 0.918E+00   0.479E-03 -.100E-02 0.249E-01   0.235E-04 -.526E-04 -.408E-04
   0.129E-03 0.981E-05 -.940E+00   -.729E-04 0.519E-04 0.918E+00   0.426E-03 -.988E-03 0.249E-01   -.885E-05 -.953E-04 0.552E-04
   0.833E-04 -.886E-05 -.939E+00   -.252E-04 0.993E-04 0.918E+00   0.433E-03 -.991E-03 0.249E-01   -.333E-04 -.111E-03 0.603E-04
   -.298E-04 0.104E-03 -.939E+00   -.346E-04 -.347E-04 0.918E+00   -.736E-03 0.418E-03 0.238E-01   0.262E-04 -.362E-04 0.356E-05
   0.183E-04 0.366E-04 -.939E+00   -.658E-04 0.585E-04 0.918E+00   -.743E-03 0.444E-03 0.238E-01   -.183E-05 -.762E-04 0.217E-04
   -.117E-03 0.806E-04 -.939E+00   0.415E-04 0.399E-04 0.918E+00   -.700E-03 0.425E-03 0.238E-01   0.438E-05 -.727E-04 0.457E-04
   0.783E-05 -.375E-04 -.939E+00   0.782E-05 -.354E-04 0.918E+00   0.110E-02 0.117E-03 0.249E-01   0.196E-04 0.410E-04 -.962E-05
   0.688E-04 -.707E-05 -.940E+00   -.350E-04 -.542E-04 0.918E+00   0.109E-02 0.110E-03 0.249E-01   0.336E-04 0.433E-04 0.262E-04
   0.488E-04 -.277E-04 -.940E+00   -.528E-04 -.273E-04 0.918E+00   0.108E-02 0.107E-03 0.249E-01   0.785E-04 0.437E-04 0.578E-04
   -.159E-04 -.639E-04 -.939E+00   0.953E-05 -.250E-04 0.918E+00   0.539E-05 0.524E-02 0.215E-01   0.323E-04 0.581E-04 -.470E-04
   -.211E-04 -.866E-04 -.940E+00   -.409E-05 -.380E-04 0.918E+00   -.999E-06 0.523E-02 0.214E-01   0.173E-04 0.996E-04 0.570E-04
   -.114E-03 -.574E-04 -.940E+00   0.249E-04 -.372E-04 0.918E+00   0.116E-04 0.526E-02 0.215E-01   0.115E-03 0.484E-04 0.257E-04
   0.695E-04 0.158E-05 -.939E+00   -.364E-04 -.225E-04 0.918E+00   -.228E-02 0.130E-02 0.241E-01   -.475E-04 0.599E-04 -.373E-04
   0.831E-04 -.111E-03 -.939E+00   -.481E-04 0.599E-04 0.918E+00   -.230E-02 0.133E-02 0.241E-01   -.415E-04 0.766E-04 0.724E-04
   0.209E-04 0.102E-03 -.939E+00   0.377E-04 -.111E-03 0.918E+00   -.227E-02 0.130E-02 0.241E-01   -.647E-04 0.338E-04 0.333E-04
   -.537E-04 -.299E-04 -.939E+00   -.204E-04 0.660E-04 0.918E+00   -.657E-03 0.919E-03 0.249E-01   0.707E-04 0.111E-04 -.873E-04
   0.216E-04 0.993E-04 -.940E+00   -.179E-04 -.589E-04 0.918E+00   -.651E-03 0.886E-03 0.249E-01   0.250E-06 0.333E-04 0.984E-04
   0.310E-04 0.146E-03 -.940E+00   -.123E-04 -.875E-04 0.918E+00   -.655E-03 0.881E-03 0.249E-01   -.300E-04 0.833E-05 0.528E-04
   -.107E-03 0.644E-04 -.940E+00   -.755E-04 -.457E-04 0.918E+00   0.431E-03 0.244E-03 0.214E-01   0.101E-03 -.690E-04 -.260E-04
   -.146E-03 -.697E-04 -.940E+00   -.308E-04 0.885E-04 0.918E+00   0.455E-03 0.293E-03 0.214E-01   0.887E-04 -.105E-03 0.724E-04
   -.180E-03 0.328E-04 -.940E+00   0.233E-04 -.127E-04 0.918E+00   0.469E-03 0.254E-03 0.214E-01   0.606E-04 -.776E-04 0.807E-04
   -.445E-04 0.242E-03 -.939E+00   -.152E-04 -.174E-04 0.918E+00   -.712E-05 -.533E-03 0.214E-01   0.579E-04 -.101E-03 -.423E-04
   -.166E-03 0.276E-03 -.939E+00   0.726E-04 -.262E-04 0.918E+00   0.277E-04 -.535E-03 0.214E-01   0.122E-03 -.112E-03 -.441E-06
   -.370E-04 0.260E-03 -.940E+00   -.164E-04 -.182E-04 0.918E+00   -.428E-06 -.543E-03 0.214E-01   0.735E-04 -.807E-04 0.467E-04
   -.707E-05 -.913E-06 -.940E+00   0.508E-05 -.263E-04 0.918E+00   -.109E-02 0.137E-03 0.249E-01   -.297E-04 0.528E-05 0.198E-06
   -.983E-04 -.442E-04 -.940E+00   0.275E-04 0.198E-04 0.918E+00   -.110E-02 0.138E-03 0.249E-01   0.328E-04 -.177E-04 0.385E-04
   0.271E-05 -.133E-03 -.940E+00   -.586E-04 0.498E-04 0.918E+00   -.112E-02 0.127E-03 0.249E-01   0.506E-04 0.618E-04 0.340E-04
   0.154E-03 -.777E-04 -.939E+00   -.721E-04 0.389E-04 0.918E+00   -.193E-02 -.196E-02 0.236E-01   0.103E-04 0.669E-05 -.137E-04
   0.148E-03 0.304E-04 -.940E+00   -.163E-04 -.284E-04 0.918E+00   -.192E-02 -.199E-02 0.236E-01   -.542E-04 -.433E-04 0.400E-04
   0.491E-04 -.112E-03 -.939E+00   0.772E-04 0.541E-04 0.918E+00   -.188E-02 -.197E-02 0.235E-01   -.114E-03 0.536E-05 0.945E-04
   0.224E-03 -.591E-04 -.939E+00   -.133E-03 -.298E-04 0.918E+00   0.718E-03 0.265E-02 0.236E-01   0.257E-04 0.707E-04 -.742E-04
   0.759E-04 -.654E-04 -.939E+00   0.369E-04 -.366E-04 0.918E+00   0.785E-03 0.263E-02 0.235E-01   -.205E-04 0.917E-04 0.103E-03
   0.213E-03 -.118E-03 -.940E+00   -.744E-04 0.105E-05 0.918E+00   0.748E-03 0.266E-02 0.236E-01   -.414E-04 0.906E-04 0.732E-04
   -.799E-04 -.131E-03 -.939E+00   0.704E-04 0.271E-04 0.918E+00   0.217E-04 -.814E-03 0.238E-01   0.891E-06 0.508E-04 -.551E-04
   0.103E-03 -.182E-03 -.939E+00   -.700E-04 0.292E-04 0.918E+00   -.148E-04 -.815E-03 0.239E-01   -.968E-05 0.959E-04 0.386E-04
   0.482E-04 -.129E-03 -.940E+00   0.273E-05 -.664E-05 0.918E+00   -.525E-05 -.814E-03 0.239E-01   -.235E-04 0.800E-04 0.636E-04
   0.295E-03 0.449E-05 -.940E+00   -.118E-03 -.377E-04 0.918E+00   -.473E-03 0.263E-03 0.214E-01   -.497E-04 -.387E-04 -.914E-05
   0.718E-04 0.219E-04 -.940E+00   0.578E-04 -.190E-04 0.918E+00   -.439E-03 0.238E-03 0.214E-01   -.826E-05 -.446E-04 0.200E-04
   0.211E-03 -.323E-04 -.939E+00   -.124E-04 -.118E-04 0.918E+00   -.448E-03 0.279E-03 0.214E-01   -.799E-04 -.483E-04 0.695E-04
   0.650E-04 0.303E-04 -.939E+00   0.484E-04 0.480E-04 0.918E+00   0.731E-03 0.422E-03 0.238E-01   -.643E-04 -.528E-04 0.355E-04
   0.878E-04 0.139E-03 -.939E+00   -.548E-05 -.616E-04 0.918E+00   0.713E-03 0.405E-03 0.238E-01   -.365E-04 -.374E-04 0.348E-04
   0.168E-03 0.487E-04 -.939E+00   -.716E-04 0.109E-05 0.918E+00   0.690E-03 0.396E-03 0.238E-01   -.276E-04 0.327E-04 0.463E-04
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   -.115E-03 -.231E-03 0.612E+00   -.174E-04 -.564E-04 -.918E+00   0.255E-04 -.189E-03 0.305E+00   0.112E-03 0.286E-03 0.147E-04
   0.227E-03 -.934E-04 0.612E+00   -.707E-04 -.576E-04 -.918E+00   0.332E-05 -.115E-03 0.305E+00   -.123E-03 0.143E-03 0.720E-04
   0.323E-03 -.968E-04 0.612E+00   0.231E-04 0.201E-04 -.918E+00   0.326E-03 -.395E-03 0.305E+00   -.250E-03 0.121E-03 -.127E-03
   0.882E-04 -.194E-03 0.612E+00   0.977E-04 0.243E-04 -.918E+00   0.254E-03 -.434E-03 0.305E+00   -.113E-04 0.233E-03 -.328E-04
   0.340E-03 -.138E-03 0.612E+00   0.156E-04 0.574E-04 -.918E+00   0.265E-03 -.421E-03 0.305E+00   -.207E-03 0.158E-03 -.619E-04
   0.141E-03 -.134E-03 0.612E+00   0.684E-04 0.224E-04 -.918E+00   0.481E-03 -.155E-04 0.305E+00   -.205E-03 -.536E-04 -.664E-04
   0.307E-04 -.727E-04 0.612E+00   0.264E-04 0.668E-04 -.918E+00   0.443E-03 -.340E-04 0.305E+00   -.388E-04 -.144E-03 -.609E-04
   0.174E-03 -.222E-03 0.612E+00   -.519E-04 -.148E-04 -.918E+00   0.474E-03 -.207E-04 0.305E+00   -.115E-03 0.298E-04 -.100E-03
   0.454E-04 -.878E-05 0.612E+00   0.455E-04 0.527E-05 -.918E+00   -.548E-03 -.242E-04 0.305E+00   -.497E-04 -.942E-04 -.200E-03
   0.129E-03 0.112E-03 0.612E+00   0.380E-04 0.577E-05 -.918E+00   -.508E-03 0.318E-04 0.305E+00   -.132E-03 -.241E-03 -.291E-04
   -.475E-04 0.228E-04 0.612E+00   -.670E-06 0.861E-05 -.918E+00   -.534E-03 0.523E-05 0.305E+00   0.101E-03 -.132E-03 -.530E-04
   0.122E-04 -.166E-03 0.612E+00   -.233E-04 0.424E-04 -.918E+00   -.241E-04 -.313E-03 0.304E+00   -.114E-05 0.137E-03 0.256E-04
   0.407E-05 0.468E-04 0.612E+00   -.518E-04 -.926E-04 -.918E+00   0.561E-05 -.315E-03 0.304E+00   0.613E-04 0.114E-03 0.350E-04
   0.217E-04 -.936E-04 0.612E+00   -.180E-06 0.712E-04 -.918E+00   0.158E-04 -.325E-03 0.304E+00   0.386E-05 0.865E-04 0.385E-04
   -.113E-03 -.166E-03 0.612E+00   0.745E-04 0.281E-04 -.918E+00   0.237E-03 0.850E-04 0.304E+00   -.184E-04 0.137E-03 0.204E-04
   -.901E-04 -.131E-03 0.612E+00   -.276E-04 0.621E-04 -.918E+00   0.243E-03 0.139E-03 0.304E+00   0.771E-04 0.612E-04 -.374E-04
   0.301E-04 -.303E-04 0.612E+00   -.500E-04 0.577E-04 -.918E+00   0.310E-03 0.984E-04 0.304E+00   -.478E-04 -.691E-06 0.626E-05
   -.145E-04 0.405E-04 0.612E+00   0.136E-03 0.417E-05 -.918E+00   -.168E-03 0.495E-03 0.305E+00   -.918E-04 -.447E-04 -.445E-04
   0.434E-04 -.124E-03 0.612E+00   0.547E-04 0.493E-04 -.918E+00   -.238E-03 0.372E-03 0.305E+00   -.515E-04 0.148E-03 -.936E-04
   0.369E-04 0.429E-04 0.612E+00   0.705E-04 -.265E-04 -.918E+00   -.229E-03 0.373E-03 0.305E+00   -.654E-04 0.850E-04 0.160E-03
   -.119E-03 0.939E-04 0.612E+00   0.426E-04 -.134E-03 -.918E+00   -.278E-04 -.931E-05 0.305E+00   0.650E-04 0.231E-04 0.146E-03
   0.353E-05 -.143E-03 0.612E+00   0.217E-04 0.105E-03 -.918E+00   -.164E-04 -.868E-04 0.305E+00   0.226E-05 0.601E-04 -.286E-04
   -.235E-03 -.861E-04 0.612E+00   0.116E-04 0.138E-04 -.918E+00   0.154E-04 0.917E-04 0.305E+00   0.151E-03 -.238E-04 -.133E-03
   0.137E-03 0.499E-04 0.612E+00   -.109E-03 -.412E-04 -.918E+00   -.228E-04 0.345E-03 0.304E+00   -.299E-04 -.104E-03 -.639E-04
   0.524E-04 0.556E-04 0.612E+00   0.158E-05 0.295E-05 -.918E+00   -.675E-04 0.447E-03 0.304E+00   0.152E-04 -.210E-03 0.930E-04
   -.105E-03 -.141E-04 0.612E+00   0.277E-04 0.604E-04 -.918E+00   -.728E-04 0.393E-03 0.304E+00   0.160E-03 -.960E-04 0.156E-04
   -.162E-03 -.145E-03 0.612E+00   0.260E-04 0.766E-04 -.918E+00   0.499E-03 0.580E-04 0.305E+00   0.728E-04 -.744E-04 -.962E-04
   -.789E-04 0.213E-03 0.612E+00   0.753E-04 0.105E-04 -.918E+00   0.446E-03 0.245E-04 0.305E+00   0.715E-04 -.304E-03 0.127E-03
   -.102E-03 0.129E-03 0.612E+00   0.138E-03 0.559E-04 -.918E+00   0.436E-03 0.581E-04 0.305E+00   0.326E-04 -.324E-03 -.362E-04
   -.309E-04 0.893E-04 0.612E+00   0.669E-04 -.990E-04 -.918E+00   -.632E-04 -.276E-04 0.305E+00   -.282E-04 0.574E-04 0.357E-04
   -.230E-03 0.300E-04 0.612E+00   0.980E-04 -.628E-04 -.918E+00   0.454E-04 -.166E-04 0.305E+00   0.301E-04 0.306E-04 -.114E-03
   -.152E-03 0.653E-04 0.612E+00   0.132E-03 -.541E-04 -.918E+00   -.151E-04 0.444E-05 0.305E+00   -.170E-04 -.359E-04 0.638E-04
   -.911E-04 -.107E-03 0.612E+00   0.124E-03 0.494E-04 -.918E+00   0.313E-03 -.449E-03 0.305E+00   -.188E-04 0.120E-03 -.174E-05
   -.492E-05 -.436E-07 0.612E+00   0.369E-04 -.124E-04 -.918E+00   0.295E-03 -.444E-03 0.305E+00   -.205E-04 0.511E-04 -.517E-04
   0.190E-04 0.137E-03 0.612E+00   -.245E-04 -.593E-04 -.918E+00   0.394E-03 -.481E-03 0.305E+00   -.605E-04 -.216E-04 0.333E-04
   0.288E-04 0.202E-04 0.612E+00   0.213E-05 0.166E-06 -.918E+00   -.347E-03 -.201E-03 0.304E+00   0.352E-04 0.322E-04 -.128E-03
   -.143E-03 -.158E-03 0.612E+00   0.418E-04 0.370E-05 -.918E+00   -.388E-03 -.304E-03 0.304E+00   0.173E-03 0.275E-03 0.544E-04
   -.128E-03 -.157E-03 0.612E+00   0.126E-04 0.531E-04 -.918E+00   -.331E-03 -.231E-03 0.304E+00   0.167E-03 0.206E-03 -.318E-04
 -----------------------------------------------------------------------------------------------
   0.594E-03 -.517E-03 -.492E+02   0.331E-12 0.667E-12 -.657E-13   0.934E-04 -.367E-03 0.492E+02   -.607E-03 0.346E-03 -.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60966      0.92934      5.24031        -0.004486     -0.002590     -0.000318
      1.60966      0.92934     10.48515        -0.004529     -0.002584     -0.000300
      1.60966      0.92934     15.72998        -0.004506     -0.002593     -0.000328
      3.21932      3.71735      5.24031         0.000502     -0.001031      0.003056
      3.21932      3.71735     10.48515         0.000474     -0.001022      0.003067
      3.21932      3.71735     15.72999         0.000458     -0.001012      0.003077
      4.82897      6.50536      5.24031        -0.000774      0.000451      0.002116
      4.82897      6.50536     10.48515        -0.000793      0.000463      0.002123
      4.82897      6.50536     15.72998        -0.000771      0.000473      0.002107
      6.43863      9.29338      5.24031         0.001138      0.000085      0.003062
      6.43863      9.29338     10.48514         0.001158      0.000092      0.003114
      6.43863      9.29338     15.72998         0.001155      0.000095      0.003117
      8.04829     12.08139      5.24031         0.000031      0.005206     -0.000308
      8.04829     12.08139     10.48515        -0.000009      0.005206     -0.000298
      8.04829     12.08139     15.72998         0.000038      0.005211     -0.000293
      3.21932     -1.85868      5.24031        -0.002292      0.001343      0.002333
      3.21932     -1.85868     10.48515        -0.002302      0.001353      0.002352
      3.21932     -1.85868     15.72999        -0.002273      0.001325      0.002320
      4.82898      0.92934      5.24031        -0.000660      0.000966      0.003053
      4.82897      0.92934     10.48515        -0.000647      0.000960      0.003089
      4.82898      0.92934     15.72998        -0.000667      0.000948      0.003085
      6.43863      3.71735      5.24031         0.000349      0.000194     -0.000335
      6.43863      3.71735     10.48515         0.000366      0.000206     -0.000318
      6.43863      3.71735     15.72998         0.000373      0.000196     -0.000345
      8.04829      6.50536      5.24031        -0.000009     -0.000410     -0.000327
      8.04829      6.50536     10.48515         0.000057     -0.000397     -0.000371
      8.04829      6.50536     15.72999         0.000020     -0.000382     -0.000358
      9.65795      9.29338      5.24031        -0.001121      0.000115      0.003086
      9.65795      9.29338     10.48515        -0.001134      0.000096      0.003056
      9.65795      9.29338     15.72998        -0.001125      0.000106      0.003085
      4.82898     -4.64669      5.24031        -0.001837     -0.001995      0.001785
      4.82898     -4.64669     10.48515        -0.001842     -0.002030      0.001768
      4.82898     -4.64669     15.72999        -0.001869     -0.002021      0.001773
      6.43864     -1.85868      5.24031         0.000834      0.002628      0.001768
      6.43863     -1.85868     10.48515         0.000878      0.002616      0.001777
      6.43864     -1.85868     15.72998         0.000845      0.002632      0.001783
      8.04829      0.92933      5.24031         0.000013     -0.000868      0.002122
      8.04829      0.92934     10.48515         0.000008     -0.000872      0.002129
      8.04829      0.92933     15.72998         0.000022     -0.000870      0.002149
      9.65795      3.71735      5.24031        -0.000345      0.000191     -0.000346
      9.65795      3.71735     10.48515        -0.000317      0.000197     -0.000359
      9.65795      3.71735     15.72998        -0.000329      0.000186     -0.000338
     11.26761      6.50536      5.24031         0.000780      0.000447      0.002178
     11.26761      6.50536     10.48515         0.000759      0.000445      0.002122
     11.26761      6.50536     15.72998         0.000758      0.000478      0.002126
      6.43864     -7.43471      5.24031        -0.002669     -0.000592      0.001792
      6.43864     -7.43471     10.48515        -0.002705     -0.000540      0.001802
      6.43864     -7.43471     15.72998        -0.002715     -0.000553      0.001804
      8.04829     -4.64669      5.24031         0.000002      0.000053     -0.002346
      8.04829     -4.64669     10.48515         0.000000      0.000033     -0.002350
      8.04829     -4.64669     15.72998         0.000014      0.000016     -0.002314
      9.65795     -1.85868      5.24031        -0.000854      0.002611      0.001765
      9.65795     -1.85868     10.48514        -0.000855      0.002640      0.001755
      9.65795     -1.85868     15.72998        -0.000835      0.002648      0.001785
     11.26761      0.92933      5.24031         0.000649      0.000950      0.003093
     11.26761      0.92933     10.48515         0.000635      0.000971      0.003075
     11.26761      0.92933     15.72998         0.000637      0.000973      0.003082
     12.87727      3.71735      5.24031        -0.000505     -0.001002      0.003117
     12.87727      3.71735     10.48515        -0.000546     -0.001038      0.003120
     12.87727      3.71735     15.72998        -0.000513     -0.001030      0.003091
      8.04829    -10.22272      5.24031         0.000008     -0.002619      0.002347
      8.04829    -10.22272     10.48515         0.000018     -0.002661      0.002346
      8.04829    -10.22272     15.72998         0.000026     -0.002660      0.002328
      9.65795     -7.43471      5.24031         0.002709     -0.000593      0.001802
      9.65795     -7.43471     10.48515         0.002689     -0.000559      0.001768
      9.65795     -7.43471     15.72998         0.002697     -0.000595      0.001791
     11.26761     -4.64669      5.24031         0.001790     -0.002011      0.001767
     11.26761     -4.64669     10.48515         0.001814     -0.002044      0.001784
     11.26761     -4.64669     15.72998         0.001836     -0.002028      0.001793
     12.87727     -1.85868      5.24031         0.002258      0.001368      0.002300
     12.87727     -1.85868     10.48515         0.002271      0.001377      0.002358
     12.87727     -1.85868     15.72998         0.002245      0.001365      0.002326
     14.48693      0.92933      5.24031         0.004513     -0.002575     -0.000328
     14.48693      0.92933     10.48515         0.004511     -0.002594     -0.000297
     14.48693      0.92933     15.72998         0.004517     -0.002576     -0.000285
      1.60966     -0.92934      2.61789        -0.004514      0.002621     -0.000316
      1.60966     -0.92934      7.86273        -0.004480      0.002599     -0.000291
      1.60966     -0.92934     13.10756        -0.004509      0.002617     -0.000291
      3.21932      1.85868      2.61789        -0.002297     -0.001318      0.002351
      3.21932      1.85868      7.86273        -0.002301     -0.001324      0.002364
      3.21932      1.85868     13.10757        -0.002295     -0.001333      0.002360
      4.82898      4.64669      2.61789        -0.001869      0.002018      0.001798
      4.82898      4.64669      7.86273        -0.001828      0.002013      0.001772
      4.82898      4.64669     13.10757        -0.001832      0.002005      0.001759
      6.43863      7.43470      2.61789        -0.002678      0.000563      0.001783
      6.43863      7.43470      7.86273        -0.002658      0.000520      0.001781
      6.43863      7.43470     13.10757        -0.002667      0.000553      0.001805
      8.04829     10.22272      2.61789         0.000012      0.002619      0.002339
      8.04829     10.22272      7.86273         0.000017      0.002613      0.002335
      8.04829     10.22272     13.10757         0.000024      0.002643      0.002347
      3.21932     -3.71735      2.61789         0.000459      0.001015      0.003065
      3.21932     -3.71735      7.86273         0.000489      0.001028      0.003060
      3.21932     -3.71735     13.10756         0.000452      0.001052      0.003115
      4.82898     -0.92934      2.61789        -0.000662     -0.000965      0.003099
      4.82898     -0.92934      7.86273        -0.000689     -0.000987      0.003097
      4.82898     -0.92934     13.10756        -0.000664     -0.000968      0.003096
      6.43863      1.85868      2.61789         0.000878     -0.002623      0.001788
      6.43864      1.85868      7.86273         0.000867     -0.002622      0.001797
      6.43863      1.85868     13.10756         0.000870     -0.002621      0.001766
      8.04829      4.64669      2.61789         0.000011     -0.000007     -0.002327
      8.04829      4.64669      7.86273         0.000016     -0.000001     -0.002336
      8.04829      4.64669     13.10757         0.000003     -0.000049     -0.002342
      9.65795      7.43470      2.61789         0.002701      0.000576      0.001747
      9.65795      7.43470      7.86273         0.002700      0.000559      0.001788
      9.65795      7.43470     13.10756         0.002710      0.000565      0.001799
      4.82898     -6.50537      2.61789        -0.000808     -0.000440      0.002105
      4.82898     -6.50536      7.86273        -0.000844     -0.000478      0.002140
      4.82898     -6.50537     13.10756        -0.000815     -0.000471      0.002121
      6.43864     -3.71735      2.61789         0.000338     -0.000198     -0.000357
      6.43864     -3.71735      7.86273         0.000321     -0.000193     -0.000335
      6.43864     -3.71735     13.10756         0.000311     -0.000173     -0.000347
      8.04829     -0.92934      2.61789        -0.000006      0.000883      0.002131
      8.04829     -0.92934      7.86273         0.000013      0.000895      0.002124
      8.04829     -0.92934     13.10756        -0.000004      0.000886      0.002115
      9.65795      1.85868      2.61789        -0.000842     -0.002615      0.001777
      9.65795      1.85867      7.86273        -0.000864     -0.002605      0.001789
      9.65795      1.85867     13.10757        -0.000868     -0.002600      0.001777
     11.26761      4.64669      2.61789         0.001819      0.002010      0.001812
     11.26761      4.64669      7.86273         0.001821      0.002037      0.001785
     11.26761      4.64669     13.10757         0.001835      0.002024      0.001742
      6.43864     -9.29338      2.61789         0.001126     -0.000133      0.003096
      6.43864     -9.29338      7.86273         0.001154     -0.000122      0.003074
      6.43864     -9.29338     13.10757         0.001122     -0.000144      0.003071
      8.04829     -6.50537      2.61789         0.000029      0.000367     -0.000368
      8.04829     -6.50537      7.86273         0.000009      0.000390     -0.000329
      8.04830     -6.50537     13.10756        -0.000018      0.000361     -0.000328
      9.65795     -3.71735      2.61789        -0.000346     -0.000176     -0.000338
      9.65795     -3.71735      7.86273        -0.000323     -0.000205     -0.000338
      9.65795     -3.71735     13.10757        -0.000335     -0.000197     -0.000352
     11.26761     -0.92934      2.61789         0.000641     -0.000953      0.003093
     11.26761     -0.92934      7.86273         0.000631     -0.000934      0.003098
     11.26761     -0.92934     13.10756         0.000653     -0.000919      0.003101
     12.87727      1.85867      2.61789         0.002275     -0.001346      0.002339
     12.87727      1.85867      7.86273         0.002256     -0.001337      0.002366
     12.87727      1.85867     13.10756         0.002318     -0.001333      0.002305
      8.04830    -12.08139      2.61789         0.000026     -0.005232     -0.000301
      8.04830    -12.08139      7.86273         0.000000     -0.005205     -0.000275
      8.04830    -12.08139     13.10756        -0.000023     -0.005238     -0.000297
      9.65796     -9.29338      2.61789        -0.001123     -0.000145      0.003095
      9.65795     -9.29338      7.86273        -0.001140     -0.000124      0.003063
      9.65795     -9.29338     13.10756        -0.001140     -0.000153      0.003093
     11.26761     -6.50537      2.61789         0.000759     -0.000473      0.002154
     11.26761     -6.50537      7.86273         0.000767     -0.000478      0.002128
     11.26761     -6.50537     13.10756         0.000797     -0.000472      0.002163
     12.87727     -3.71735      2.61789        -0.000472      0.000991      0.003097
     12.87727     -3.71735      7.86273        -0.000516      0.001010      0.003073
     12.87727     -3.71735     13.10756        -0.000473      0.001031      0.003086
     14.48693     -0.92934      2.61789         0.004527      0.002583     -0.000292
     14.48693     -0.92934      7.86273         0.004500      0.002590     -0.000277
     14.48693     -0.92934     13.10756         0.004511      0.002615     -0.000314
      1.60966      0.92934      1.97134         0.000273      0.000184     -0.001661
      1.60966      0.92934      7.21618         0.000355      0.000177     -0.001730
      1.60966      0.92934     12.46102         0.000287      0.000140     -0.001667
      3.21932      3.71735      1.97135        -0.000370      0.000388     -0.001067
      3.21932      3.71735      7.21618        -0.000378      0.000393     -0.001024
      3.21932      3.71735     12.46102        -0.000366      0.000381     -0.001037
      4.82897      6.50536      1.97135         0.000058     -0.000017     -0.000925
      4.82897      6.50536      7.21618         0.000092      0.000005     -0.000867
      4.82897      6.50536     12.46102         0.000064     -0.000017     -0.000911
      6.43863      9.29338      1.97135        -0.000500      0.000048     -0.001068
      6.43863      9.29338      7.21618        -0.000470      0.000086     -0.001058
      6.43863      9.29338     12.46102        -0.000461      0.000083     -0.001093
      8.04829     12.08139      1.97135         0.000027     -0.000305     -0.001684
      8.04829     12.08139      7.21618         0.000027     -0.000304     -0.001686
      8.04829     12.08139     12.46102         0.000038     -0.000286     -0.001677
      3.21932     -1.85868      1.97134        -0.000029     -0.000022     -0.001006
      3.21932     -1.85868      7.21618         0.000033      0.000001     -0.000961
      3.21932     -1.85868     12.46102         0.000018     -0.000005     -0.000997
      4.82898      0.92934      1.97135         0.000150     -0.000515     -0.001057
      4.82898      0.92934      7.21618         0.000115     -0.000434     -0.001037
      4.82898      0.92934     12.46102         0.000148     -0.000474     -0.001059
      6.43863      3.71735      1.97135        -0.000235     -0.000065     -0.001711
      6.43863      3.71735      7.21618        -0.000242     -0.000060     -0.001719
      6.43863      3.71735     12.46102        -0.000226     -0.000085     -0.001692
      8.04829      6.50536      1.97135        -0.000016      0.000265     -0.001712
      8.04829      6.50536      7.21618        -0.000011      0.000292     -0.001709
      8.04829      6.50536     12.46102        -0.000043      0.000314     -0.001689
      9.65795      9.29338      1.97135         0.000509      0.000102     -0.001048
      9.65795      9.29338      7.21618         0.000516      0.000097     -0.001082
      9.65795      9.29338     12.46102         0.000513      0.000109     -0.001023
      4.82898     -4.64669      1.97135        -0.000485      0.000188     -0.001063
      4.82898     -4.64669      7.21618        -0.000528      0.000224     -0.001070
      4.82898     -4.64669     12.46102        -0.000463      0.000170     -0.001054
      6.43863     -1.85868      1.97135        -0.000352      0.000312     -0.001068
      6.43864     -1.85868      7.21618        -0.000423      0.000307     -0.001028
      6.43863     -1.85868     12.46102        -0.000371      0.000280     -0.001065
      8.04829      0.92934      1.97135         0.000082      0.000068     -0.000930
      8.04829      0.92934      7.21618         0.000007      0.000092     -0.000864
      8.04829      0.92933     12.46102         0.000040      0.000069     -0.000858
      9.65795      3.71735      1.97135         0.000233     -0.000151     -0.001692
      9.65795      3.71735      7.21618         0.000230     -0.000128     -0.001676
      9.65795      3.71735     12.46102         0.000196     -0.000117     -0.001645
     11.26761      6.50536      1.97134        -0.000066      0.000048     -0.000882
     11.26761      6.50536      7.21618        -0.000083      0.000038     -0.000924
     11.26761      6.50536     12.46102        -0.000078     -0.000009     -0.000903
      6.43864     -7.43471      1.97135        -0.000023     -0.000519     -0.001104
      6.43864     -7.43471      7.21618        -0.000085     -0.000475     -0.001081
      6.43864     -7.43470     12.46102        -0.000052     -0.000511     -0.001033
      8.04829     -4.64669      1.97134        -0.000005      0.000002     -0.001563
      8.04829     -4.64669      7.21618         0.000036     -0.000037     -0.001545
      8.04829     -4.64669     12.46102         0.000044      0.000025     -0.001522
      9.65795     -1.85868      1.97135         0.000478      0.000288     -0.001060
      9.65795     -1.85868      7.21618         0.000399      0.000336     -0.001047
      9.65795     -1.85868     12.46102         0.000444      0.000307     -0.001089
     11.26761      0.92933      1.97134        -0.000153     -0.000508     -0.001052
     11.26761      0.92933      7.21618        -0.000087     -0.000504     -0.001074
     11.26761      0.92934     12.46102        -0.000156     -0.000520     -0.001016
     12.87727      3.71735      1.97135         0.000346      0.000384     -0.001053
     12.87727      3.71735      7.21618         0.000366      0.000385     -0.001122
     12.87727      3.71735     12.46102         0.000321      0.000366     -0.001029
      8.04830    -10.22272      1.97135         0.000055      0.000086     -0.000943
      8.04830    -10.22272      7.21618         0.000073      0.000046     -0.001027
      8.04829    -10.22272     12.46102         0.000023      0.000034     -0.000999
      9.65795     -7.43471      1.97135         0.000102     -0.000430     -0.001104
      9.65795     -7.43471      7.21618         0.000131     -0.000539     -0.001087
      9.65795     -7.43471     12.46102         0.000087     -0.000444     -0.001084
     11.26761     -4.64669      1.97135         0.000437      0.000155     -0.001063
     11.26761     -4.64669      7.21618         0.000441      0.000178     -0.001046
     11.26761     -4.64669     12.46102         0.000461      0.000200     -0.001034
     12.87727     -1.85868      1.97134        -0.000045      0.000052     -0.001017
     12.87727     -1.85868      7.21618        -0.000019      0.000045     -0.001003
     12.87727     -1.85868     12.46102        -0.000070     -0.000027     -0.000995
     14.48693      0.92933      1.97135        -0.000364      0.000196     -0.001672
     14.48693      0.92933      7.21618        -0.000270      0.000206     -0.001684
     14.48693      0.92933     12.46102        -0.000312      0.000198     -0.001638
      1.60966     -0.92934      4.59377         0.000309     -0.000135     -0.001627
      1.60966     -0.92934      9.83860         0.000326     -0.000195     -0.001691
      1.60966     -0.92934     15.08344         0.000321     -0.000176     -0.001738
      3.21932      1.85868      4.59376        -0.000040      0.000023     -0.000982
      3.21932      1.85868      9.83860         0.000013      0.000004     -0.001065
      3.21932      1.85868     15.08344        -0.000002      0.000028     -0.001021
      4.82898      4.64669      4.59376        -0.000531     -0.000187     -0.001039
      4.82898      4.64669      9.83860        -0.000495     -0.000141     -0.001077
      4.82897      4.64669     15.08344        -0.000518     -0.000120     -0.001065
      6.43863      7.43470      4.59377        -0.000079      0.000477     -0.001054
      6.43863      7.43470      9.83860        -0.000056      0.000441     -0.001086
      6.43863      7.43470     15.08344        -0.000100      0.000448     -0.001081
      8.04829     10.22272      4.59376         0.000075     -0.000022     -0.000995
      8.04829     10.22272      9.83860         0.000023     -0.000055     -0.000982
      8.04829     10.22272     15.08344        -0.000008     -0.000067     -0.000996
      3.21932     -3.71735      4.59376        -0.000359     -0.000457     -0.000977
      3.21932     -3.71735      9.83860        -0.000392     -0.000414     -0.001054
      3.21932     -3.71735     15.08344        -0.000393     -0.000394     -0.001058
      4.82898     -0.92934      4.59376         0.000152      0.000434     -0.001037
      4.82898     -0.92934      9.83860         0.000128      0.000424     -0.001105
      4.82898     -0.92934     15.08344         0.000126      0.000434     -0.001071
      6.43864      1.85867      4.59377        -0.000421     -0.000331     -0.001041
      6.43863      1.85868      9.83860        -0.000374     -0.000343     -0.001062
      6.43863      1.85867     15.08344        -0.000406     -0.000321     -0.001057
      8.04829      4.64669      4.59376         0.000026      0.000016     -0.001502
      8.04829      4.64669      9.83860        -0.000023      0.000057     -0.001537
      8.04829      4.64669     15.08344         0.000015      0.000021     -0.001556
      9.65795      7.43470      4.59376         0.000104      0.000519     -0.001062
      9.65795      7.43470      9.83860        -0.000001      0.000468     -0.001068
      9.65795      7.43470     15.08344         0.000053      0.000446     -0.001095
      4.82898     -6.50537      4.59376         0.000077      0.000015     -0.000854
      4.82898     -6.50537      9.83860         0.000046     -0.000007     -0.000897
      4.82898     -6.50537     15.08344         0.000070      0.000035     -0.000859
      6.43864     -3.71735      4.59376        -0.000196      0.000099     -0.001655
      6.43864     -3.71735      9.83860        -0.000209      0.000120     -0.001695
      6.43864     -3.71735     15.08344        -0.000206      0.000125     -0.001709
      8.04829     -0.92934      4.59376         0.000037     -0.000110     -0.000874
      8.04829     -0.92934      9.83860         0.000005     -0.000191     -0.000866
      8.04829     -0.92934     15.08344         0.000037     -0.000123     -0.000896
      9.65795      1.85867      4.59376         0.000422     -0.000350     -0.001038
      9.65795      1.85867      9.83860         0.000428     -0.000370     -0.001060
      9.65795      1.85867     15.08344         0.000414     -0.000344     -0.001060
     11.26761      4.64669      4.59377         0.000486     -0.000181     -0.001087
     11.26761      4.64669      9.83860         0.000461     -0.000184     -0.001042
     11.26761      4.64669     15.08344         0.000481     -0.000228     -0.001034
      6.43864     -9.29338      4.59376        -0.000506     -0.000122     -0.001038
      6.43864     -9.29338      9.83860        -0.000473     -0.000092     -0.001031
      6.43864     -9.29338     15.08344        -0.000481     -0.000096     -0.001047
      8.04830     -6.50537      4.59376        -0.000036     -0.000300     -0.001704
      8.04829     -6.50537      9.83860         0.000019     -0.000246     -0.001705
      8.04829     -6.50537     15.08344         0.000041     -0.000261     -0.001701
      9.65795     -3.71735      4.59376         0.000180      0.000084     -0.001685
      9.65795     -3.71735      9.83860         0.000202      0.000132     -0.001697
      9.65795     -3.71735     15.08344         0.000242      0.000125     -0.001705
     11.26761     -0.92934      4.59376        -0.000139      0.000495     -0.001040
     11.26761     -0.92934      9.83860        -0.000191      0.000445     -0.001057
     11.26761     -0.92934     15.08344        -0.000187      0.000475     -0.001113
     12.87727      1.85867      4.59376        -0.000039     -0.000027     -0.001032
     12.87727      1.85867      9.83860         0.000011     -0.000065     -0.000987
     12.87727      1.85867     15.08344        -0.000057     -0.000005     -0.000958
      8.04830    -12.08139      4.59376        -0.000025      0.000250     -0.001677
      8.04830    -12.08139      9.83860         0.000002      0.000296     -0.001670
      8.04830    -12.08139     15.08344         0.000010      0.000343     -0.001678
      9.65795     -9.29338      4.59377         0.000436     -0.000084     -0.001034
      9.65795     -9.29338      9.83860         0.000514     -0.000056     -0.001067
      9.65795     -9.29338     15.08344         0.000504     -0.000081     -0.001064
     11.26761     -6.50537      4.59377        -0.000055      0.000020     -0.000919
     11.26761     -6.50537      9.83860        -0.000056     -0.000019     -0.000887
     11.26761     -6.50537     15.08344        -0.000052     -0.000020     -0.000919
     12.87727     -3.71735      4.59376         0.000328     -0.000386     -0.001044
     12.87727     -3.71735      9.83860         0.000307     -0.000405     -0.001037
     12.87727     -3.71735     15.08344         0.000328     -0.000425     -0.001080
     14.48693     -0.92934      4.59376        -0.000280     -0.000149     -0.001660
     14.48693     -0.92934      9.83860        -0.000317     -0.000184     -0.001686
     14.48693     -0.92934     15.08344        -0.000279     -0.000129     -0.001676
 -----------------------------------------------------------------------------------
    total drift:                                0.000080     -0.000538      0.049906


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.98427642 eV

  energy  without entropy=    -1822.98427642  energy(sigma->0) =    -1822.98427642
 


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


    POTLOK:  cpu time      0.0966: real time      0.0973


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005246    0.002500
  FORCE total and by dimension    0.043305    0.005238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0320: real time      0.0370

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984276  see above
  kinetic energy EKIN   =        33.811385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  874.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.172891 eV

  maximum distance moved by ions :      0.54E-02

    WAVPRE:  cpu time      0.0898: real time      0.0931
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135686.97 KBytes
  max/ min on nodes  :       7005.05       4278.25

    ORTHCH:  cpu time      0.3757: real time      0.3776
     LOOP+:  cpu time     37.4104: real time     39.2961


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


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6604: real time      2.6769
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7883: real time      2.8057

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8900067E-01  (-0.1320047E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6672941 magnetization 

  free energy =  -0.182289524098E+04  energy without entropy=  -0.182289524098E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3664: real time      0.3684
  RMM-DIIS:  cpu time      1.1877: real time      1.1958
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0584: real time      0.0588
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8257: real time      1.8374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2529588E-02  (-0.7777629E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6707286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1881
  1.1881

  free energy =  -0.182289777057E+04  energy without entropy=  -0.182289777057E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.2759: real time      1.2847
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8951: real time      1.9074

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) : 0.1145828E-02  (-0.1191323E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6725615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6614
  1.0754  2.2474

  free energy =  -0.182289662474E+04  energy without entropy=  -0.182289662474E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.1558: real time      1.1714
    ORTHCH:  cpu time      0.1389: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7726: real time      1.7918

 eigenvalue-minimisations  :  1477
 total energy-change (2. order) : 0.4136850E-03  (-0.4381325E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6726538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  2.1072  1.0343  1.0343

  free energy =  -0.182289621106E+04  energy without entropy=  -0.182289621106E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.1048: real time      1.1125
    ORTHCH:  cpu time      0.1507: real time      0.1514
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.6778: real time      1.6889

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) : 0.2671095E-04  (-0.9352544E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6726538 magnetization 

  free energy =  -0.182289618435E+04  energy without entropy=  -0.182289618435E+04


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




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


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6731: real time      0.6771
    FORCOR:  cpu time      0.1029: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.89618435 eV

  energy  without entropy=    -1822.89618435  energy(sigma->0) =    -1822.89618435
 
 d Force =-0.8523127E-01[-0.171E+00, 0.292E-03]  d Energy =-0.8809207E-01 0.286E-02
 d Force =-0.2426398E+00[-0.504E+00, 0.187E-01]  d Ewald  =-0.2511182E+00 0.848E-02


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


    POTLOK:  cpu time      0.0814: real time      0.0820


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     1.774536    0.121362
  FORCE total and by dimension    2.102049    1.589465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0045: real time      0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.896184  see above
  kinetic energy EKIN   =        33.726298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  872.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169887 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.3517: real time      0.3584
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135694.56 KBytes
  max/ min on nodes  :       7005.39       4280.89

    ORTHCH:  cpu time      0.3347: real time      0.3367
     LOOP+:  cpu time     11.6804: real time     11.7965


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


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6252: real time      2.6418
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7566: real time      2.7740

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2442654E+00  (-0.5735732E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6845827 magnetization 

  free energy =  -0.182265194562E+04  energy without entropy=  -0.182265194562E+04


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




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


    POTLOK:  cpu time      0.0877: real time      0.0918
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      1.1888: real time      1.1971
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8484

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2834391E-02  (-0.3205375E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6790951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7408
  0.7408

  free energy =  -0.182265478002E+04  energy without entropy=  -0.182265478002E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3714: real time      0.3736
  RMM-DIIS:  cpu time      1.2410: real time      1.2513
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8813: real time      1.8953

 eigenvalue-minimisations  :  1495
 total energy-change (2. order) :-0.3123205E-03  (-0.3515560E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6763043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3078
  1.3078  1.3078

  free energy =  -0.182265509234E+04  energy without entropy=  -0.182265509234E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.0326: real time      1.0401
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6623

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3080952E-04  (-0.1004115E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6772375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3053
  2.1146  1.0625  0.7388

  free energy =  -0.182265512315E+04  energy without entropy=  -0.182265512315E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      0.8257: real time      0.8314
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3860: real time      1.3949

 eigenvalue-minimisations  :   957
 total energy-change (2. order) :-0.2044284E-04  (-0.1822046E-04)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6772375 magnetization 

  free energy =  -0.182265514359E+04  energy without entropy=  -0.182265514359E+04


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




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


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0540: real time      0.0567
    FORNL :  cpu time      0.6738: real time      0.6778
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.65514359 eV

  energy  without entropy=    -1822.65514359  energy(sigma->0) =    -1822.65514359
 
 d Force =-0.2394853E+00[-0.309E+00,-0.170E+00]  d Energy =-0.2410408E+00 0.156E-02
 d Force =-0.7087810E+00[-0.918E+00,-0.500E+00]  d Ewald  =-0.7163348E+00 0.755E-02


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


    POTLOK:  cpu time      0.0801: real time      0.0805


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.317292    0.229586
  FORCE total and by dimension    3.976552    2.821019
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0029: real time      0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.655144  see above
  kinetic energy EKIN   =        33.487194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  866.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167949 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 3.055 BETA=-2.054
    WAVPRE:  cpu time      0.3363: real time      0.3969
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135696.06 KBytes
  max/ min on nodes  :       7003.64       4281.95

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.2290: real time     11.3712


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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.3815: real time      3.4029
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5107: real time      3.5329

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.3977768E+00  (-0.2681139E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6593146 magnetization 

  free energy =  -0.182225734637E+04  energy without entropy=  -0.182225734637E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.1972: real time      1.2065
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8283

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.2707303E-01  (-0.2788860E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6761509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8639
  0.8639

  free energy =  -0.182228441940E+04  energy without entropy=  -0.182228441940E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3507: real time      0.3591
  RMM-DIIS:  cpu time      1.3712: real time      1.3808
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9913: real time      2.0108

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4787573E-02  (-0.4104845E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6846053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2834
  1.2834  1.2834

  free energy =  -0.182228920697E+04  energy without entropy=  -0.182228920697E+04


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




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


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.2218: real time      1.2305
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8421: real time      1.8544

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.5436676E-03  (-0.5444254E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6817333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  2.1099  1.1173  0.6647

  free energy =  -0.182228975064E+04  energy without entropy=  -0.182228975064E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4152: real time      0.4175
  RMM-DIIS:  cpu time      1.0254: real time      1.0325
    ORTHCH:  cpu time      0.1371: real time      0.1380
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7098: real time      1.7209

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.1340448E-03  (-0.1172092E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6801451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  2.4238  0.9432  1.1730  1.1730

  free energy =  -0.182228988469E+04  energy without entropy=  -0.182228988469E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3496: real time      0.3565
  RMM-DIIS:  cpu time      0.9226: real time      0.9291
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4833: real time      1.4981

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) : 0.2413923E-04  (-0.5917580E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6801451 magnetization 

  free energy =  -0.182228986055E+04  energy without entropy=  -0.182228986055E+04


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




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


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6742: real time      0.6783
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.28986055 eV

  energy  without entropy=    -1822.28986055  energy(sigma->0) =    -1822.28986055
 
 d Force =-0.3640396E+00[-0.423E+00,-0.305E+00]  d Energy =-0.3652830E+00 0.124E-02
 d Force =-0.1063270E+01[-0.122E+01,-0.903E+00]  d Ewald  =-0.1069855E+01 0.659E-02


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


    POTLOK:  cpu time      0.0804: 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     4.797638    0.337208
  FORCE total and by dimension    5.840616    3.806669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0031: real time      0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.289861  see above
  kinetic energy EKIN   =        33.123805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  857.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166055 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.594 BETA=-1.593
    WAVPRE:  cpu time      0.3361: real time      0.3712
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135704.12 KBytes
  max/ min on nodes  :       7003.49       4283.13

    ORTHCH:  cpu time      0.3350: real time      0.3370
     LOOP+:  cpu time     14.0551: real time     14.2339


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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      2.9583: real time      2.9767
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0876: real time      3.1068

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4746248E+00  (-0.5536408E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6792141 magnetization 

  free energy =  -0.182181525985E+04  energy without entropy=  -0.182181525985E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3520
  RMM-DIIS:  cpu time      1.1915: real time      1.1999
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8097: real time      1.8223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9682008E-02  (-0.9820242E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6880291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  0.7748

  free energy =  -0.182182494186E+04  energy without entropy=  -0.182182494186E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3447: real time      0.3469
  RMM-DIIS:  cpu time      1.3630: real time      1.3728
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9772: real time      1.9907

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.1564369E-02  (-0.1390004E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6922954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3136
  1.3136  1.3136

  free energy =  -0.182182650623E+04  energy without entropy=  -0.182182650623E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3462: real time      0.3483
  RMM-DIIS:  cpu time      1.1143: real time      1.1286
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7285: real time      1.7464

 eigenvalue-minimisations  :  1382
 total energy-change (2. order) :-0.2132807E-03  (-0.2124335E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6897756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2684
  1.6343  1.4765  0.6943

  free energy =  -0.182182671951E+04  energy without entropy=  -0.182182671951E+04


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




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


    POTLOK:  cpu time      0.0802: real time      0.0821
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3472: real time      0.3493
  RMM-DIIS:  cpu time      0.8925: real time      0.9000
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4705: real time      1.4829

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4491156E-04  (-0.4400403E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6897756 magnetization 

  free energy =  -0.182182676442E+04  energy without entropy=  -0.182182676442E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6738: real time      0.6779
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1821.82676442 eV

  energy  without entropy=    -1821.82676442  energy(sigma->0) =    -1821.82676442
 
 d Force =-0.4620979E+00[-0.511E+00,-0.414E+00]  d Energy =-0.4630961E+00 0.998E-03
 d Force =-0.1308658E+01[-0.142E+01,-0.119E+01]  d Ewald  =-0.1314230E+01 0.557E-02


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


    POTLOK:  cpu time      0.0766: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.278892    0.447797
  FORCE total and by dimension    7.756071    4.584802
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.826764  see above
  kinetic energy EKIN   =        32.662684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  845.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164081 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.418 BETA=-1.417
    WAVPRE:  cpu time      0.3539: real time      0.3599
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135715.67 KBytes
  max/ min on nodes  :       7002.59       4282.33

    ORTHCH:  cpu time      0.3350: real time      0.3371
     LOOP+:  cpu time     11.7871: real time     11.8801


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


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6642: real time      2.7115
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7937: real time      2.8419

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5380307E+00  (-0.4261670E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6920481 magnetization 

  free energy =  -0.182128868878E+04  energy without entropy=  -0.182128868878E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3432: real time      0.3454
  RMM-DIIS:  cpu time      1.1990: real time      1.2074
    ORTHCH:  cpu time      0.1390: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4330950E-02  (-0.4584305E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6982110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  0.7939

  free energy =  -0.182129301973E+04  energy without entropy=  -0.182129301973E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      1.3043: real time      1.3134
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9237: real time      1.9365

 eigenvalue-minimisations  :  1659
 total energy-change (2. order) :-0.6623208E-03  (-0.6275211E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7014119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0471
  1.0471  1.0471

  free energy =  -0.182129368205E+04  energy without entropy=  -0.182129368205E+04


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




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


    POTLOK:  cpu time      0.0835: real time      0.0840
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.4082: real time      0.4104
  RMM-DIIS:  cpu time      1.0526: real time      1.0636
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7513: real time      1.7658

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.5103439E-04  (-0.1142213E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7003235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0999
  1.3607  1.3607  0.5782

  free energy =  -0.182129373309E+04  energy without entropy=  -0.182129373309E+04


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3741: real time      0.3764
  RMM-DIIS:  cpu time      0.8723: real time      0.8783
    ORTHCH:  cpu time      0.1359: real time      0.1366
       DOS:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4678

 eigenvalue-minimisations  :  1030
 total energy-change (2. order) :-0.4804201E-04  (-0.3866024E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7003235 magnetization 

  free energy =  -0.182129378113E+04  energy without entropy=  -0.182129378113E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7236: real time      0.7286
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0511: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1821.29378113 eV

  energy  without entropy=    -1821.29378113  energy(sigma->0) =    -1821.29378113
 
 d Force =-0.5317666E+00[-0.570E+00,-0.493E+00]  d Energy =-0.5329833E+00 0.122E-02
 d Force =-0.1450114E+01[-0.153E+01,-0.137E+01]  d Ewald  =-0.1454561E+01 0.445E-02


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


    POTLOK:  cpu time      0.0777: real time      0.0781


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.750608    0.558567
  FORCE total and by dimension    9.674667    5.676821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.293781  see above
  kinetic energy EKIN   =        32.132196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  831.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.161585 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.300 BETA=-1.299
    WAVPRE:  cpu time      0.3310: real time      0.3775
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135711.95 KBytes
  max/ min on nodes  :       6998.36       4282.29

    ORTHCH:  cpu time      0.3358: real time      0.3376
     LOOP+:  cpu time     11.4841: real time     11.6410


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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8054: real time      2.8228
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9355: real time      2.9539

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) : 0.5746158E+00  (-0.2717259E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7073010 magnetization 

  free energy =  -0.182071911731E+04  energy without entropy=  -0.182071911731E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.1946: real time      1.2028
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2769138E-02  (-0.2787807E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7091176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  0.7487

  free energy =  -0.182072188645E+04  energy without entropy=  -0.182072188645E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.2807: real time      1.2898
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9018: real time      1.9146

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.3918145E-03  (-0.3723614E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7106723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0556
  1.0556  1.0556

  free energy =  -0.182072227827E+04  energy without entropy=  -0.182072227827E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      0.9831: real time      0.9899
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0185: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5714

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.4015212E-04  (-0.7128827E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7106723 magnetization 

  free energy =  -0.182072231842E+04  energy without entropy=  -0.182072231842E+04


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




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


    CHARGE:  cpu time      0.0926: real time      0.0973
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.7124: real time      0.7165
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0627: real time      0.0628
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.72231842 eV

  energy  without entropy=    -1820.72231842  energy(sigma->0) =    -1820.72231842
 
 d Force =-0.5702441E+00[-0.598E+00,-0.543E+00]  d Energy =-0.5714627E+00 0.122E-02
 d Force =-0.1497529E+01[-0.154E+01,-0.145E+01]  d Ewald  =-0.1500641E+01 0.311E-02


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


    POTLOK:  cpu time      0.0766: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.131870    0.661569
  FORCE total and by dimension   11.458709    7.014280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.722318  see above
  kinetic energy EKIN   =        31.563369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  816.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158950 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.206 BETA=-1.206
    WAVPRE:  cpu time      0.3579: real time      0.3964
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135708.12 KBytes
  max/ min on nodes  :       6996.71       4282.48

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     10.0231: real time     10.1308


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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6349: real time      2.6514
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7654: real time      2.7828

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.5798142E+00  (-0.3543603E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7177240 magnetization 

  free energy =  -0.182014246410E+04  energy without entropy=  -0.182014246410E+04


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




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


    POTLOK:  cpu time      0.0759: real time      0.0764
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3528: real time      0.3551
  RMM-DIIS:  cpu time      1.1956: real time      1.2043
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8345: real time      1.8470

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1870239E-02  (-0.2079698E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7190394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8810
  0.8810

  free energy =  -0.182014433434E+04  energy without entropy=  -0.182014433434E+04


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




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


    POTLOK:  cpu time      0.0782: real time      0.0819
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      1.2496: real time      1.2588
    ORTHCH:  cpu time      0.2148: real time      0.2157
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9684: real time      1.9846

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.3711342E-03  (-0.3131214E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7205033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0544
  1.0544  1.0544

  free energy =  -0.182014470548E+04  energy without entropy=  -0.182014470548E+04


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




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


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      0.9288: real time      0.9351
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4896: real time      1.4992

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.5256983E-04  (-0.5480730E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7205033 magnetization 

  free energy =  -0.182014475805E+04  energy without entropy=  -0.182014475805E+04


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




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


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6756: real time      0.6797
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.14475805 eV

  energy  without entropy=    -1820.14475805  energy(sigma->0) =    -1820.14475805
 
 d Force =-0.5766930E+00[-0.594E+00,-0.559E+00]  d Energy =-0.5775604E+00 0.867E-03
 d Force =-0.1470039E+01[-0.149E+01,-0.145E+01]  d Ewald  =-0.1471552E+01 0.151E-02


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


    POTLOK:  cpu time      0.0764: real time      0.0768


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.290341    0.745973
  FORCE total and by dimension   12.920630    8.137456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.144758  see above
  kinetic energy EKIN   =        30.987921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  801.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156837 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.124 BETA=-1.124
    WAVPRE:  cpu time      0.3532: real time      0.3601
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135711.56 KBytes
  max/ min on nodes  :       6995.14       4282.83

    ORTHCH:  cpu time      0.3372: real time      0.3390
     LOOP+:  cpu time      9.7737: real time      9.8480


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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7560: real time      2.7769
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8904: real time      2.9121

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.5595081E+00  (-0.2585531E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7293111 magnetization 

  free energy =  -0.181958519739E+04  energy without entropy=  -0.181958519739E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.1955: real time      1.2037
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8174: real time      1.8295

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2097778E-02  (-0.2106229E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7308816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8708
  0.8708

  free energy =  -0.181958729517E+04  energy without entropy=  -0.181958729517E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.2594: real time      1.2684
    ORTHCH:  cpu time      0.1430: real time      0.1436
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8824: real time      1.8951

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.3645601E-03  (-0.3302852E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7322148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8849
  0.8849  0.8849

  free energy =  -0.181958765973E+04  energy without entropy=  -0.181958765973E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      0.8953: real time      0.9015
    ORTHCH:  cpu time      0.1397: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4579: real time      1.4673

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.4371590E-04  (-0.5498831E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7322148 magnetization 

  free energy =  -0.181958770345E+04  energy without entropy=  -0.181958770345E+04


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




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


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6764: real time      0.6859
    FORCOR:  cpu time      0.1042: real time      0.1045
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.58770345 eV

  energy  without entropy=    -1819.58770345  energy(sigma->0) =    -1819.58770345
 
 d Force =-0.5568006E+00[-0.568E+00,-0.546E+00]  d Energy =-0.5570546E+00 0.254E-03
 d Force =-0.1399276E+01[-0.142E+01,-0.138E+01]  d Ewald  =-0.1398990E+01-0.286E-03


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


    POTLOK:  cpu time      0.0789: real time      0.0792


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.103569    0.802775
  FORCE total and by dimension   13.904478    8.909457
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.587703  see above
  kinetic energy EKIN   =        30.431859
  kin. lattice  EKIN_LAT=         0.000000  (temperature  787.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155845 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.049
    WAVPRE:  cpu time      0.3377: real time      0.3734
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135710.16 KBytes
  max/ min on nodes  :       6993.61       4282.61

    ORTHCH:  cpu time      0.3368: real time      0.3387
     LOOP+:  cpu time      9.7556: real time      9.8642


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


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7296: real time      2.7958
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0545: real time      0.0790
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8573: real time      2.9485

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) : 0.5267258E+00  (-0.2317236E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7420504 magnetization 

  free energy =  -0.181906093396E+04  energy without entropy=  -0.181906093396E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3395: real time      1.3495
  RMM-DIIS:  cpu time      1.1997: real time      1.2080
    ORTHCH:  cpu time      0.1364: real time      0.1370
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8085: real time      2.8283

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2317798E-02  (-0.2241911E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7417833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  0.6931

  free energy =  -0.181906325175E+04  energy without entropy=  -0.181906325175E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3475: real time      0.3495
  RMM-DIIS:  cpu time      1.2722: real time      1.2814
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8902: real time      1.9029

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.4361443E-03  (-0.3883788E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7418914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8725
  0.8725  0.8725

  free energy =  -0.181906368790E+04  energy without entropy=  -0.181906368790E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3531: real time      0.3552
  RMM-DIIS:  cpu time      0.9201: real time      0.9268
    ORTHCH:  cpu time      0.1404: real time      0.1412
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4857: real time      1.4957

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.6692615E-04  (-0.6017514E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7418914 magnetization 

  free energy =  -0.181906375483E+04  energy without entropy=  -0.181906375483E+04


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




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


    CHARGE:  cpu time      0.1045: real time      0.1049
    FORLOC:  cpu time      0.0436: real time      0.0437
    FORNL :  cpu time      0.6710: real time      0.6815
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.06375483 eV

  energy  without entropy=    -1819.06375483  energy(sigma->0) =    -1819.06375483
 
 d Force =-0.5241886E+00[-0.535E+00,-0.513E+00]  d Energy =-0.5239486E+00-0.240E-03
 d Force =-0.1328224E+01[-0.136E+01,-0.130E+01]  d Ewald  =-0.1326149E+01-0.207E-02


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


    POTLOK:  cpu time      0.0770: real time      0.0774


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.540723    0.829987
  FORCE total and by dimension   14.375798    9.292552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.063755  see above
  kinetic energy EKIN   =        29.907726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  773.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156029 eV

  maximum distance moved by ions :      0.49E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   832.711
 mean temperature <T/S>/<1/S>  :   832.711

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.982
    WAVPRE:  cpu time      0.3483: real time      0.3939
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135712.88 KBytes
  max/ min on nodes  :       6994.12       4283.98

    ORTHCH:  cpu time      0.3366: real time      0.3389
     LOOP+:  cpu time      9.8014: real time     10.9995


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


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7285: real time      2.7462
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8586: real time      2.8772

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4982301E+00  (-0.2351472E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7498077 magnetization 

  free energy =  -0.181856545781E+04  energy without entropy=  -0.181856545781E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.1892: real time      1.2002
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8255

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2226742E-02  (-0.2249670E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7517302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8797
  0.8797

  free energy =  -0.181856768455E+04  energy without entropy=  -0.181856768455E+04


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




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


    POTLOK:  cpu time      0.0804: real time      0.0832
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4008: real time      0.4030
  RMM-DIIS:  cpu time      1.2592: real time      1.2708
    ORTHCH:  cpu time      0.1419: real time      0.1425
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0580: real time      0.0584
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9541: real time      1.9716

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3820339E-03  (-0.3428452E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7534326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0060
  1.0060  1.0060

  free energy =  -0.181856806659E+04  energy without entropy=  -0.181856806659E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      0.9213: real time      0.9278
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4834: real time      1.4933

 eigenvalue-minimisations  :  1094
 total energy-change (2. order) :-0.6021567E-04  (-0.6281412E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7534326 magnetization 

  free energy =  -0.181856812680E+04  energy without entropy=  -0.181856812680E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.56812680 eV

  energy  without entropy=    -1818.56812680  energy(sigma->0) =    -1818.56812680
 
 d Force =-0.4966806E+00[-0.513E+00,-0.480E+00]  d Energy =-0.4956280E+00-0.105E-02
 d Force =-0.1303640E+01[-0.136E+01,-0.125E+01]  d Ewald  =-0.1300077E+01-0.356E-02


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


    POTLOK:  cpu time      0.0774: real time      0.0781


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.643658    0.832778
  FORCE total and by dimension   14.424144    9.299505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.568127  see above
  kinetic energy EKIN   =        29.410493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  760.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157633 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.919 BETA=-0.921
    WAVPRE:  cpu time      0.3508: real time      0.3582
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135721.74 KBytes
  max/ min on nodes  :       6994.02       4286.26

    ORTHCH:  cpu time      0.3647: real time      0.3666
     LOOP+:  cpu time      9.8536: real time      9.9343


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


    POTLOK:  cpu time      0.0579: real time      0.0588
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7958: real time      2.8136
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9233: real time      2.9423

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.4912883E+00  (-0.2416365E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7630918 magnetization 

  free energy =  -0.181807677825E+04  energy without entropy=  -0.181807677825E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3559: real time      0.3581
  RMM-DIIS:  cpu time      1.2368: real time      1.2452
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0125: real time      0.0125
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8759: real time      1.8882

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2350001E-02  (-0.2330919E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7636856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7370
  0.7370

  free energy =  -0.181807912825E+04  energy without entropy=  -0.181807912825E+04


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




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


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3536: real time      0.3558
  RMM-DIIS:  cpu time      1.2138: real time      1.2251
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8602: real time      1.8754

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.3377249E-03  (-0.3132149E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7644134 magnetization 

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

  free energy =  -0.181807946598E+04  energy without entropy=  -0.181807946598E+04


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




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


    POTLOK:  cpu time      0.0584: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      0.9514: real time      0.9580
    ORTHCH:  cpu time      0.1861: real time      0.1875
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5634: real time      1.5746

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.5291452E-04  (-0.6010647E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7644134 magnetization 

  free energy =  -0.181807951889E+04  energy without entropy=  -0.181807951889E+04


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




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


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6856: real time      0.6897
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.07951889 eV

  energy  without entropy=    -1818.07951889  energy(sigma->0) =    -1818.07951889
 
 d Force =-0.4899834E+00[-0.517E+00,-0.463E+00]  d Energy =-0.4886079E+00-0.138E-02
 d Force =-0.1365763E+01[-0.146E+01,-0.127E+01]  d Ewald  =-0.1361246E+01-0.452E-02


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


    POTLOK:  cpu time      0.0781: real time      0.0784


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.543514    0.824075
  FORCE total and by dimension   14.273406    9.024173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.079519  see above
  kinetic energy EKIN   =        28.919660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  748.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159859 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.864 BETA=-0.867
    WAVPRE:  cpu time      0.3401: real time      0.3756
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135724.68 KBytes
  max/ min on nodes  :       6992.16       4287.70

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time      9.9414: real time     10.0460


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


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.0769: real time      3.0962
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.2072: real time      3.2273

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5145484E+00  (-0.1945561E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7749252 magnetization 

  free energy =  -0.181756491757E+04  energy without entropy=  -0.181756491757E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.1997: real time      1.2081
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8218: real time      1.8338

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2325298E-02  (-0.2272881E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7763408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6547
  0.6547

  free energy =  -0.181756724287E+04  energy without entropy=  -0.181756724287E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.2216: real time      1.2301
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8393: real time      1.8515

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3273856E-03  (-0.3068446E-03)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7775383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8351
  0.8351  0.8351

  free energy =  -0.181756757026E+04  energy without entropy=  -0.181756757026E+04


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




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


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3497: real time      0.3521
  RMM-DIIS:  cpu time      0.9632: real time      0.9697
    ORTHCH:  cpu time      0.1428: real time      0.1483
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5255: real time      1.5404

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.5130310E-04  (-0.5772364E-04)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7775383 magnetization 

  free energy =  -0.181756762156E+04  energy without entropy=  -0.181756762156E+04


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




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


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6812: real time      0.6853
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1817.56762156 eV

  energy  without entropy=    -1817.56762156  energy(sigma->0) =    -1817.56762156
 
 d Force =-0.5133207E+00[-0.553E+00,-0.473E+00]  d Energy =-0.5118973E+00-0.142E-02
 d Force =-0.1538060E+01[-0.168E+01,-0.140E+01]  d Ewald  =-0.1533197E+01-0.486E-02


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


    POTLOK:  cpu time      0.0764: real time      0.0767


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.467591    0.822935
  FORCE total and by dimension   14.253660    8.639820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.567622  see above
  kinetic energy EKIN   =        28.405589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  734.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162032 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.822 BETA=-0.826
    WAVPRE:  cpu time      0.3408: real time      0.3870
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135724.66 KBytes
  max/ min on nodes  :       6992.02       4288.05

    ORTHCH:  cpu time      0.3406: real time      0.3424
     LOOP+:  cpu time     10.1061: real time     10.2235


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


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8935: real time      2.9116
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0233: real time      3.0424

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5682673E+00  (-0.2303527E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7900605 magnetization 

  free energy =  -0.181699930291E+04  energy without entropy=  -0.181699930291E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3487: real time      0.3512
  RMM-DIIS:  cpu time      1.1971: real time      1.2054
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1106: real time      0.1111
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8717: real time      1.8841

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2466974E-02  (-0.2489360E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7908902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317

  free energy =  -0.181700176988E+04  energy without entropy=  -0.181700176988E+04


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




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


    POTLOK:  cpu time      0.0869: real time      0.0905
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3633: real time      0.3656
  RMM-DIIS:  cpu time      1.2782: real time      1.2871
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9393: real time      1.9548

 eigenvalue-minimisations  :  1548
 total energy-change (2. order) :-0.3367785E-03  (-0.3294906E-03)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7915955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9474
  0.9474  0.9474

  free energy =  -0.181700210666E+04  energy without entropy=  -0.181700210666E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      0.9251: real time      0.9315
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5003

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.4646600E-04  (-0.6363477E-04)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7915955 magnetization 

  free energy =  -0.181700215313E+04  energy without entropy=  -0.181700215313E+04


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




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


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6759: real time      0.6801
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1817.00215313 eV

  energy  without entropy=    -1817.00215313  energy(sigma->0) =    -1817.00215313
 
 d Force =-0.5668040E+00[-0.618E+00,-0.515E+00]  d Energy =-0.5654684E+00-0.134E-02
 d Force =-0.1823412E+01[-0.200E+01,-0.164E+01]  d Ewald  =-0.1818740E+01-0.467E-02


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


    POTLOK:  cpu time      0.0766: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.596245    0.844822
  FORCE total and by dimension   14.632746    8.291232
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.002153  see above
  kinetic energy EKIN   =        27.838442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  720.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163711 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.803 BETA=-0.809
    WAVPRE:  cpu time      0.3781: real time      0.3850
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135720.40 KBytes
  max/ min on nodes  :       6991.09       4290.29

    ORTHCH:  cpu time      0.3338: real time      0.3356
     LOOP+:  cpu time     10.0626: real time     10.1390


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


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8867: real time      2.9049
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0160: real time      3.0351

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.6446776E+00  (-0.1774061E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8054040 magnetization 

  free energy =  -0.181635742905E+04  energy without entropy=  -0.181635742905E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.2417: real time      1.2534
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8589: real time      1.8743

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.2338010E-02  (-0.2342017E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8072009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

  free energy =  -0.181635976706E+04  energy without entropy=  -0.181635976706E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.1869: real time      1.1952
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8041: real time      1.8160

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.2583851E-03  (-0.2584472E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8082924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9043
  0.9043  0.9043

  free energy =  -0.181636002544E+04  energy without entropy=  -0.181636002544E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      0.9358: real time      0.9422
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5076

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4657029E-04  (-0.5801840E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8082924 magnetization 

  free energy =  -0.181636007201E+04  energy without entropy=  -0.181636007201E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6835
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1816.36007201 eV

  energy  without entropy=    -1816.36007201  energy(sigma->0) =    -1816.36007201
 
 d Force =-0.6433606E+00[-0.704E+00,-0.583E+00]  d Energy =-0.6420811E+00-0.128E-02
 d Force =-0.2206193E+01[-0.242E+01,-0.199E+01]  d Ewald  =-0.2202079E+01-0.411E-02


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


    POTLOK:  cpu time      0.0770: real time      0.0776


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.078420    0.899417
  FORCE total and by dimension   15.578353    8.800709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.360072  see above
  kinetic energy EKIN   =        27.195309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  703.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164763 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 1.833 BETA=-0.840
    WAVPRE:  cpu time      0.3540: real time      0.3609
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135723.15 KBytes
  max/ min on nodes  :       6990.79       4290.85

    ORTHCH:  cpu time      0.3394: real time      0.3412
     LOOP+:  cpu time      9.8999: real time      9.9751


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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0111
     EDDAV:  cpu time      3.2918: real time      3.3118
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4198: real time      3.4410

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.7336481E+00  (-0.2167439E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8247870 magnetization 

  free energy =  -0.181562637735E+04  energy without entropy=  -0.181562637735E+04


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




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


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.1951: real time      1.2034
    ORTHCH:  cpu time      0.1326: real time      0.1334
       DOS:  cpu time      0.0004: real time      0.0146
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8066: real time      1.8328

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2430657E-02  (-0.2412132E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8255025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924

  free energy =  -0.181562880801E+04  energy without entropy=  -0.181562880801E+04


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




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


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.1960: real time      1.2045
    ORTHCH:  cpu time      0.1359: real time      0.1367
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8271

 eigenvalue-minimisations  :  1467
 total energy-change (2. order) :-0.2783562E-03  (-0.2761329E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8260432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9051
  0.9051  0.9051

  free energy =  -0.181562908636E+04  energy without entropy=  -0.181562908636E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0172: real time      0.0172
    EDDIAG:  cpu time      0.3850: real time      0.3872
  RMM-DIIS:  cpu time      1.0328: real time      1.0395
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6447

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.5656783E-04  (-0.6392154E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8260432 magnetization 

  free energy =  -0.181562914293E+04  energy without entropy=  -0.181562914293E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0380: real time      0.0385
    FORNL :  cpu time      0.6751: real time      0.6792
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1815.62914293 eV

  energy  without entropy=    -1815.62914293  energy(sigma->0) =    -1815.62914293
 
 d Force =-0.7320066E+00[-0.797E+00,-0.667E+00]  d Energy =-0.7309291E+00-0.108E-02
 d Force =-0.2658158E+01[-0.290E+01,-0.242E+01]  d Ewald  =-0.2654802E+01-0.336E-02


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


    POTLOK:  cpu time      0.0762: real time      0.0765


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.963272    0.987736
  FORCE total and by dimension   17.108086    9.924829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.629143  see above
  kinetic energy EKIN   =        26.464139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  684.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.165004 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.937
    WAVPRE:  cpu time      0.3310: real time      0.3736
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135724.29 KBytes
  max/ min on nodes  :       6989.88       4293.50

    ORTHCH:  cpu time      0.3374: real time      0.3397
     LOOP+:  cpu time     10.3681: real time     10.5051


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


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.2143: real time      3.2345
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.3446: real time      3.3657

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.8214552E+00  (-0.1360398E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8429481 magnetization 

  free energy =  -0.181480763116E+04  energy without entropy=  -0.181480763114E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.2216: real time      1.2339
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8387: real time      1.8548

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.2120174E-02  (-0.2114647E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8444791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.6988

  free energy =  -0.181480975133E+04  energy without entropy=  -0.181480975131E+04


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




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


    POTLOK:  cpu time      0.1172: real time      0.1198
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.1936: real time      1.2021
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8670: real time      1.8812

 eigenvalue-minimisations  :  1462
 total energy-change (2. order) :-0.2391377E-03  (-0.2384684E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8451856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9534
  0.9534  0.9534

  free energy =  -0.181480999047E+04  energy without entropy=  -0.181480999045E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      0.9471: real time      0.9538
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5087: real time      1.5186

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.5128710E-04  (-0.5544692E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8451856 magnetization 

  free energy =  -0.181481004176E+04  energy without entropy=  -0.181481004174E+04


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




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


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7399: real time      0.7792
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1814.81004176 eV

  energy  without entropy=    -1814.81004174  energy(sigma->0) =    -1814.81004175
 
 d Force =-0.8200577E+00[-0.887E+00,-0.754E+00]  d Energy =-0.8191012E+00-0.956E-03
 d Force =-0.3145467E+01[-0.340E+01,-0.289E+01]  d Ewald  =-0.3142936E+01-0.253E-02


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


    POTLOK:  cpu time      0.0774: real time      0.0777


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.229476    1.105462
  FORCE total and by dimension   19.147162   11.222921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.810042  see above
  kinetic energy EKIN   =        25.645498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  663.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164544 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 2.044 BETA=-1.051
    WAVPRE:  cpu time      0.3527: real time      0.3591
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135724.56 KBytes
  max/ min on nodes  :       6988.73       4294.19

    ORTHCH:  cpu time      0.3382: real time      0.3400
     LOOP+:  cpu time     10.3411: real time     10.4542


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


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.1453: real time      3.1651
       DOS:  cpu time      0.0108: real time      0.0108
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2836: real time      3.3043

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.8966975E+00  (-0.1506377E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8630808 magnetization 

  free energy =  -0.181391329299E+04  energy without entropy=  -0.181391329296E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.1877: real time      1.1958
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8082: real time      1.8200

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2231212E-02  (-0.2221813E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8637043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902

  free energy =  -0.181391552420E+04  energy without entropy=  -0.181391552416E+04


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




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


    POTLOK:  cpu time      0.0800: real time      0.0805
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.2368: real time      1.2462
    ORTHCH:  cpu time      0.1603: real time      0.1610
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8957: real time      1.9087

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2651779E-03  (-0.2684468E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8639000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9908
  0.9908  0.9908

  free energy =  -0.181391578938E+04  energy without entropy=  -0.181391578934E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      0.9123: real time      0.9258
    ORTHCH:  cpu time      0.1407: real time      0.1415
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4907

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) :-0.4982066E-04  (-0.5423741E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8639000 magnetization 

  free energy =  -0.181391583920E+04  energy without entropy=  -0.181391583916E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6758: real time      0.6798
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1813.91583920 eV

  energy  without entropy=    -1813.91583916  energy(sigma->0) =    -1813.91583918
 
 d Force =-0.8946692E+00[-0.958E+00,-0.832E+00]  d Energy =-0.8942026E+00-0.467E-03
 d Force =-0.3634201E+01[-0.389E+01,-0.338E+01]  d Ewald  =-0.3632469E+01-0.173E-02


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


    POTLOK:  cpu time      0.0881: real time      0.0884


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.804043    1.245178
  FORCE total and by dimension   21.567117   12.624276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.915839  see above
  kinetic energy EKIN   =        24.752756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  640.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163083 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 2.105 BETA=-1.109
    WAVPRE:  cpu time      0.3638: real time      0.4137
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135729.57 KBytes
  max/ min on nodes  :       6988.73       4295.68

    ORTHCH:  cpu time      0.3357: real time      0.3377
     LOOP+:  cpu time     10.1987: real time     10.3244


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


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.0773: real time      3.0966
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2079: real time      3.2280

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.9465848E+00  (-0.1789120E-02)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8813136 magnetization 

  free energy =  -0.181296920457E+04  energy without entropy=  -0.181296920456E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.1898: real time      1.1981
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8095: real time      1.8214

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2352389E-02  (-0.2359033E-02)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8813451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.181297155696E+04  energy without entropy=  -0.181297155695E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.3009: real time      1.3102
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9188: real time      1.9317

 eigenvalue-minimisations  :  1573
 total energy-change (2. order) :-0.3317503E-03  (-0.3347757E-03)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8815515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9927
  0.9927  0.9927

  free energy =  -0.181297188871E+04  energy without entropy=  -0.181297188870E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      0.9284: real time      0.9356
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4886: real time      1.4992

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.5497761E-04  (-0.5915427E-04)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8815515 magnetization 

  free energy =  -0.181297194369E+04  energy without entropy=  -0.181297194368E+04


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




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


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6773: real time      0.6812
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.97194369 eV

  energy  without entropy=    -1812.97194368  energy(sigma->0) =    -1812.97194368
 
 d Force =-0.9438569E+00[-0.100E+01,-0.887E+00]  d Energy =-0.9438955E+00 0.386E-04
 d Force =-0.4094190E+01[-0.435E+01,-0.384E+01]  d Ewald  =-0.4093180E+01-0.101E-02


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


    POTLOK:  cpu time      0.0773: real time      0.0776


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    17.574738    1.397318
  FORCE total and by dimension   24.202252   14.050979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.971944  see above
  kinetic energy EKIN   =        23.811231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  616.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160713 eV

  maximum distance moved by ions :      0.41E-02

 Prediction of Wavefunctions ALPHA= 2.115 BETA=-1.117
    WAVPRE:  cpu time      0.3350: real time      0.3729
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135729.06 KBytes
  max/ min on nodes  :       6987.09       4296.95

    ORTHCH:  cpu time      0.3381: real time      0.3400
     LOOP+:  cpu time     10.1266: real time     10.2318


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


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.0934: real time      3.1128
       DOS:  cpu time      0.0114: real time      0.0119
    CHARGE:  cpu time      0.0853: real time      0.0857
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.2621: real time      3.2830

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) : 0.9599751E+00  (-0.1972153E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8976694 magnetization 

  free energy =  -0.181201191362E+04  energy without entropy=  -0.181201191362E+04


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




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


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3668: real time      0.3693
  RMM-DIIS:  cpu time      1.2348: real time      1.2432
    ORTHCH:  cpu time      0.1365: real time      0.1371
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8771: real time      1.8895

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2195015E-02  (-0.2225839E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8967188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.181201410864E+04  energy without entropy=  -0.181201410863E+04


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




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


    POTLOK:  cpu time      0.0788: real time      0.0821
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3432: real time      0.3457
  RMM-DIIS:  cpu time      1.2395: real time      1.2484
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.8741: real time      1.8897

 eigenvalue-minimisations  :  1559
 total energy-change (2. order) :-0.3200431E-03  (-0.3212174E-03)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8967455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9739
  0.9739  0.9739

  free energy =  -0.181201442868E+04  energy without entropy=  -0.181201442868E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.9451: real time      0.9592
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5058: real time      1.5232

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.5277790E-04  (-0.5888817E-04)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8967455 magnetization 

  free energy =  -0.181201448146E+04  energy without entropy=  -0.181201448145E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6746: real time      0.6787
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.01448146 eV

  energy  without entropy=    -1812.01448145  energy(sigma->0) =    -1812.01448146
 
 d Force =-0.9571591E+00[-0.100E+01,-0.911E+00]  d Energy =-0.9574622E+00 0.303E-03
 d Force =-0.4501001E+01[-0.474E+01,-0.426E+01]  d Ewald  =-0.4500598E+01-0.403E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    19.405976    1.551059
  FORCE total and by dimension   26.865132   15.394354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.014481  see above
  kinetic energy EKIN   =        22.856650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  591.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157831 eV

  maximum distance moved by ions :      0.40E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   686.434
 mean temperature <T/S>/<1/S>  :   686.434

 Prediction of Wavefunctions ALPHA= 2.104 BETA=-1.105
    WAVPRE:  cpu time      0.3528: real time      0.3648
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135728.93 KBytes
  max/ min on nodes  :       6985.88       4298.56

    ORTHCH:  cpu time      0.3359: real time      0.3377
     LOOP+:  cpu time     10.2327: real time     10.3246


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


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.3960: real time      3.4175
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.5251: real time      3.5476

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.9298155E+00  (-0.1857697E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9104490 magnetization 

  free energy =  -0.181108461316E+04  energy without entropy=  -0.181108461316E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3463: real time      0.3484
  RMM-DIIS:  cpu time      1.1933: real time      1.2024
    ORTHCH:  cpu time      0.1355: real time      0.1362
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8083: real time      1.8210

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1910520E-02  (-0.1951165E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9093772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030

  free energy =  -0.181108652368E+04  energy without entropy=  -0.181108652368E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.2365: real time      1.2452
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8562: real time      1.8684

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.2831508E-03  (-0.2845864E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9093108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9276
  0.9276  0.9276

  free energy =  -0.181108680683E+04  energy without entropy=  -0.181108680683E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      0.9093: real time      0.9155
    ORTHCH:  cpu time      0.1860: real time      0.1867
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5206: real time      1.5304

 eigenvalue-minimisations  :  1089
 total energy-change (2. order) :-0.4667106E-04  (-0.5357142E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9093108 magnetization 

  free energy =  -0.181108685350E+04  energy without entropy=  -0.181108685350E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6905: real time      0.6946
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1811.08685350 eV

  energy  without entropy=    -1811.08685350  energy(sigma->0) =    -1811.08685350
 
 d Force =-0.9271430E+00[-0.961E+00,-0.893E+00]  d Energy =-0.9276280E+00 0.485E-03
 d Force =-0.4836975E+01[-0.506E+01,-0.461E+01]  d Ewald  =-0.4837036E+01 0.615E-04


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


    POTLOK:  cpu time      0.0766: real time      0.0856


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    21.158485    1.694338
  FORCE total and by dimension   29.346797   16.558937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.086853  see above
  kinetic energy EKIN   =        21.932106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  567.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154747 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.086 BETA=-1.086
    WAVPRE:  cpu time      0.3337: real time      0.3756
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135730.08 KBytes
  max/ min on nodes  :       6985.91       4300.70

    ORTHCH:  cpu time      0.3302: real time      0.3321
     LOOP+:  cpu time     10.4140: real time     10.5509


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


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.6228: real time      3.6455
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7523: real time      3.7760

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.8541528E+00  (-0.1630878E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9200440 magnetization 

  free energy =  -0.181023265406E+04  energy without entropy=  -0.181023265406E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.2895: real time      1.3001
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0324: real time      0.0325
    CHARGE:  cpu time      0.0709: real time      0.0712
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9535: real time      1.9678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742862E-02  (-0.1793569E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9189979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058

  free energy =  -0.181023439692E+04  energy without entropy=  -0.181023439692E+04


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




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


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3514: real time      0.3535
  RMM-DIIS:  cpu time      1.2538: real time      1.2633
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8743: real time      1.8873

 eigenvalue-minimisations  :  1565
 total energy-change (2. order) :-0.3063752E-03  (-0.3071800E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9187318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8971
  0.8971  0.8971

  free energy =  -0.181023470329E+04  energy without entropy=  -0.181023470329E+04


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




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


    POTLOK:  cpu time      0.0716: real time      0.0730
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3457: real time      0.3478
  RMM-DIIS:  cpu time      0.9184: real time      0.9249
    ORTHCH:  cpu time      0.1341: real time      0.1347
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4972

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.4304085E-04  (-0.5152101E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9187318 magnetization 

  free energy =  -0.181023474633E+04  energy without entropy=  -0.181023474633E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6829: real time      0.6871
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.23474633 eV

  energy  without entropy=    -1810.23474633  energy(sigma->0) =    -1810.23474633
 
 d Force =-0.8516717E+00[-0.873E+00,-0.830E+00]  d Energy =-0.8521072E+00 0.435E-03
 d Force =-0.5091449E+01[-0.530E+01,-0.488E+01]  d Ewald  =-0.5091805E+01 0.355E-03


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


    POTLOK:  cpu time      0.0783: real time      0.0786


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    22.681682    1.815084
  FORCE total and by dimension   31.438182   17.455001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.234746  see above
  kinetic energy EKIN   =        21.082777
  kin. lattice  EKIN_LAT=         0.000000  (temperature  545.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151969 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.066 BETA=-1.066
    WAVPRE:  cpu time      0.3504: real time      0.3585
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135741.34 KBytes
  max/ min on nodes  :       6985.69       4302.21

    ORTHCH:  cpu time      0.3279: real time      0.3298
     LOOP+:  cpu time     10.7807: real time     10.8613


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


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.7842: real time      3.8138
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9122: real time      3.9429

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.7369216E+00  (-0.2051134E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9262095 magnetization 

  free energy =  -0.180949778165E+04  energy without entropy=  -0.180949778165E+04


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




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


    POTLOK:  cpu time      0.0841: real time      0.0867
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3408: real time      0.3429
  RMM-DIIS:  cpu time      1.1933: real time      1.2017
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8309: real time      1.8450

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1588262E-02  (-0.1655973E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9254128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.180949936991E+04  energy without entropy=  -0.180949936991E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.2347: real time      1.2476
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8503: real time      1.8669

 eigenvalue-minimisations  :  1539
 total energy-change (2. order) :-0.2776549E-03  (-0.2770323E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9252022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9156
  0.9156  0.9156

  free energy =  -0.180949964756E+04  energy without entropy=  -0.180949964756E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3456: real time      0.3478
  RMM-DIIS:  cpu time      0.8821: real time      0.8885
    ORTHCH:  cpu time      0.1397: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4491

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.3441332E-04  (-0.4439249E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9252022 magnetization 

  free energy =  -0.180949968198E+04  energy without entropy=  -0.180949968198E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6787: real time      0.6835
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.49968198 eV

  energy  without entropy=    -1809.49968198  energy(sigma->0) =    -1809.49968198
 
 d Force =-0.7348101E+00[-0.746E+00,-0.724E+00]  d Energy =-0.7350644E+00 0.254E-03
 d Force =-0.5260890E+01[-0.545E+01,-0.507E+01]  d Ewald  =-0.5261360E+01 0.470E-03


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


    POTLOK:  cpu time      0.0759: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.858897    1.902964
  FORCE total and by dimension   32.960304   18.024233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.499682  see above
  kinetic energy EKIN   =        20.349778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  526.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.149904 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.047 BETA=-1.047
    WAVPRE:  cpu time      0.3356: real time      0.3717
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135747.82 KBytes
  max/ min on nodes  :       6983.61       4303.57

    ORTHCH:  cpu time      0.3862: real time      0.3919
     LOOP+:  cpu time     10.7867: real time     10.9102


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7399: real time      3.7645
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8700: real time      3.8955

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.5886720E+00  (-0.1698268E-02)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.9297744 magnetization 

  free energy =  -0.180891097554E+04  energy without entropy=  -0.180891097554E+04


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




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


    POTLOK:  cpu time      0.0792: real time      0.0798
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.1911: real time      1.2013
    ORTHCH:  cpu time      0.1390: real time      0.1395
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8325: real time      1.8463

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1359990E-02  (-0.1422079E-02)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.9289858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.180891233553E+04  energy without entropy=  -0.180891233553E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3543: real time      0.3565
  RMM-DIIS:  cpu time      1.2355: real time      1.2439
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8597: real time      1.8717

 eigenvalue-minimisations  :  1458
 total energy-change (2. order) :-0.2264080E-03  (-0.2227278E-03)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.9286904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9405
  0.9405  0.9405

  free energy =  -0.180891256194E+04  energy without entropy=  -0.180891256194E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3453: real time      0.3476
  RMM-DIIS:  cpu time      0.8605: real time      0.8664
    ORTHCH:  cpu time      0.1355: real time      0.1362
       DOS:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      1.4178: real time      1.4272

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3237719E-04  (-0.4010123E-04)
 number of electron    1199.9999741 magnetization 
 augmentation part      -31.9286904 magnetization 

  free energy =  -0.180891259432E+04  energy without entropy=  -0.180891259432E+04


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




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


    CHARGE:  cpu time      0.0595: real time      0.0598
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6846: real time      0.6886
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.91259432 eV

  energy  without entropy=    -1808.91259432  energy(sigma->0) =    -1808.91259432
 
 d Force =-0.5871409E+00[-0.592E+00,-0.582E+00]  d Energy =-0.5870877E+00-0.532E-04
 d Force =-0.5348069E+01[-0.552E+01,-0.517E+01]  d Ewald  =-0.5348488E+01 0.420E-03


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


    POTLOK:  cpu time      0.0769: real time      0.0861


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    24.592681    1.949784
  FORCE total and by dimension   33.771244   18.238203
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.912594  see above
  kinetic energy EKIN   =        19.763688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  511.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.148907 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.030
    WAVPRE:  cpu time      0.3384: real time      0.3774
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135750.49 KBytes
  max/ min on nodes  :       6983.91       4304.70

    ORTHCH:  cpu time      0.3356: real time      0.3405
     LOOP+:  cpu time     10.6925: real time     10.8147


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


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      4.0549: real time      4.0797
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.1864: real time      4.2121

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4254085E+00  (-0.9350867E-03)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9303023 magnetization 

  free energy =  -0.180848715347E+04  energy without entropy=  -0.180848715347E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.1765: real time      1.1910
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7985: real time      1.8166

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1135612E-02  (-0.1174553E-02)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9299609 magnetization 

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

  free energy =  -0.180848828908E+04  energy without entropy=  -0.180848828908E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.1760: real time      1.1844
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7924: real time      1.8045

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) :-0.2169084E-03  (-0.2152781E-03)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9298765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8872
  0.8872  0.8872

  free energy =  -0.180848850599E+04  energy without entropy=  -0.180848850599E+04


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




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


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      0.8308: real time      0.8366
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3895: real time      1.3987

 eigenvalue-minimisations  :   987
 total energy-change (2. order) :-0.3081767E-04  (-0.3593667E-04)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9298765 magnetization 

  free energy =  -0.180848853681E+04  energy without entropy=  -0.180848853681E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7058: real time      0.7108
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.48853681 eV

  energy  without entropy=    -1808.48853681  energy(sigma->0) =    -1808.48853681
 
 d Force =-0.4245465E+00[-0.429E+00,-0.420E+00]  d Energy =-0.4240575E+00-0.489E-03
 d Force =-0.5360642E+01[-0.552E+01,-0.520E+01]  d Ewald  =-0.5360897E+01 0.255E-03


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


    POTLOK:  cpu time      0.0770: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    24.834612    1.951261
  FORCE total and by dimension   33.796825   18.107184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.488537  see above
  kinetic energy EKIN   =        19.339327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  500.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.149210 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.017
    WAVPRE:  cpu time      0.4126: real time      0.4528
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135747.62 KBytes
  max/ min on nodes  :       6983.55       4306.84

    ORTHCH:  cpu time      0.3359: real time      0.3408
     LOOP+:  cpu time     10.9716: real time     11.1049


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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9446: real time      3.9725
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0756: real time      4.1043

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2656532E+00  (-0.1129958E-02)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9293169 magnetization 

  free energy =  -0.180822285281E+04  energy without entropy=  -0.180822285281E+04


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




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


    POTLOK:  cpu time      0.0805: real time      0.0843
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1899: real time      1.1986
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8275: real time      1.8431

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1038416E-02  (-0.1084718E-02)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9289566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071

  free energy =  -0.180822389122E+04  energy without entropy=  -0.180822389122E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.2007: real time      1.2095
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8173: real time      1.8297

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) :-0.1962320E-03  (-0.1962716E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9288578 magnetization 

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

  free energy =  -0.180822408745E+04  energy without entropy=  -0.180822408745E+04


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




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


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4084: real time      0.4107
  RMM-DIIS:  cpu time      0.8358: real time      0.8416
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4556: real time      1.4649

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.2673602E-04  (-0.3317386E-04)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9288578 magnetization 

  free energy =  -0.180822411419E+04  energy without entropy=  -0.180822411419E+04


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




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


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.6757: real time      0.6797
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.22411419 eV

  energy  without entropy=    -1808.22411419  energy(sigma->0) =    -1808.22411419
 
 d Force =-0.2652818E+00[-0.275E+00,-0.256E+00]  d Energy =-0.2644226E+00-0.859E-03
 d Force =-0.5308307E+01[-0.546E+01,-0.515E+01]  d Ewald  =-0.5308346E+01 0.384E-04


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


    POTLOK:  cpu time      0.0767: real time      0.0770


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    24.559392    1.906033
  FORCE total and by dimension   33.013460   17.656668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.224114  see above
  kinetic energy EKIN   =        19.073382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  493.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.150732 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
    WAVPRE:  cpu time      0.3266: real time      0.3860
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135742.44 KBytes
  max/ min on nodes  :       6981.36       4308.78

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     10.8679: real time     11.0168


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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8248: real time      3.8486
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9558: real time      3.9805

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1266338E+00  (-0.1329687E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9265859 magnetization 

  free energy =  -0.180809745367E+04  energy without entropy=  -0.180809745367E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.1876: real time      1.1962
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8243

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1037137E-02  (-0.1087723E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9265025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824

  free energy =  -0.180809849081E+04  energy without entropy=  -0.180809849081E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3616: real time      0.3638
  RMM-DIIS:  cpu time      1.1989: real time      1.2075
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8313: real time      1.8436

 eigenvalue-minimisations  :  1481
 total energy-change (2. order) :-0.1898655E-03  (-0.1909309E-03)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9265273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9048
  0.9048  0.9048

  free energy =  -0.180809868068E+04  energy without entropy=  -0.180809868068E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      0.8329: real time      0.8385
    ORTHCH:  cpu time      0.1315: real time      0.1322
       DOS:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      1.3941: real time      1.4031

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.2282589E-04  (-0.3039954E-04)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9265273 magnetization 

  free energy =  -0.180809870350E+04  energy without entropy=  -0.180809870350E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6741: real time      0.6839
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.09870350 eV

  energy  without entropy=    -1808.09870350  energy(sigma->0) =    -1808.09870350
 
 d Force =-0.1263907E+00[-0.146E+00,-0.107E+00]  d Energy =-0.1254107E+00-0.980E-03
 d Force =-0.5200754E+01[-0.535E+01,-0.505E+01]  d Ewald  =-0.5200594E+01-0.160E-03


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


    POTLOK:  cpu time      0.0771: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.821789    1.820083
  FORCE total and by dimension   31.524759   16.954682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.098704  see above
  kinetic energy EKIN   =        18.945711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  490.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152993 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.009
    WAVPRE:  cpu time      0.3637: real time      0.4092
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135747.05 KBytes
  max/ min on nodes  :       6980.77       4308.26

    ORTHCH:  cpu time      0.3393: real time      0.3412
     LOOP+:  cpu time     10.7208: real time     10.8676


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7291: real time      3.7528
       DOS:  cpu time      0.0033: real time      0.0034
    CHARGE:  cpu time      0.0638: real time      0.0641
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8679: real time      3.8926

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.2092566E-01  (-0.1464181E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9231163 magnetization 

  free energy =  -0.180807775501E+04  energy without entropy=  -0.180807775501E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0623
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3516: real time      0.3542
  RMM-DIIS:  cpu time      1.1876: real time      1.1958
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8248

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1066406E-02  (-0.1120982E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9229055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054

  free energy =  -0.180807882142E+04  energy without entropy=  -0.180807882142E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3429: real time      0.3451
  RMM-DIIS:  cpu time      1.2100: real time      1.2193
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8234: real time      1.8363

 eigenvalue-minimisations  :  1442
 total energy-change (2. order) :-0.1722888E-03  (-0.1720176E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9228347 magnetization 

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

  free energy =  -0.180807899371E+04  energy without entropy=  -0.180807899371E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      0.8546: real time      0.8603
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4160: real time      1.4251

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.2274517E-04  (-0.2977494E-04)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9228347 magnetization 

  free energy =  -0.180807901645E+04  energy without entropy=  -0.180807901645E+04


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




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


    CHARGE:  cpu time      0.0577: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6766: real time      0.6807
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.07901645 eV

  energy  without entropy=    -1808.07901645  energy(sigma->0) =    -1808.07901645
 
 d Force =-0.2076900E-01[-0.535E-01, 0.120E-01]  d Energy =-0.1968705E-01-0.108E-02
 d Force =-0.5044402E+01[-0.520E+01,-0.489E+01]  d Ewald  =-0.5044123E+01-0.280E-03


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


    POTLOK:  cpu time      0.0788: real time      0.0791


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    22.698134    1.702451
  FORCE total and by dimension   29.487320   16.076484
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.079016  see above
  kinetic energy EKIN   =        18.923353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  489.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155663 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.019
    WAVPRE:  cpu time      0.9556: real time      1.0046
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135744.20 KBytes
  max/ min on nodes  :       6979.39       4309.95

    ORTHCH:  cpu time      0.5062: real time      0.5091
     LOOP+:  cpu time     11.4114: real time     11.5323


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8592: real time      3.8838
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9889: real time      4.0144

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4587798E-01  (-0.7860907E-03)
 number of electron    1199.9999754 magnetization 
 augmentation part      -31.9185852 magnetization 

  free energy =  -0.180812487169E+04  energy without entropy=  -0.180812487169E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0870
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3458: real time      0.3479
  RMM-DIIS:  cpu time      1.2380: real time      1.2464
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8802: real time      1.8923

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.9465677E-03  (-0.9899323E-03)
 number of electron    1199.9999754 magnetization 
 augmentation part      -31.9186221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.180812581825E+04  energy without entropy=  -0.180812581825E+04


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3533: real time      0.3555
  RMM-DIIS:  cpu time      1.1410: real time      1.1494
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7627: real time      1.7749

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1529425E-03  (-0.1550394E-03)
 number of electron    1199.9999754 magnetization 
 augmentation part      -31.9186568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9478
  0.9478  0.9478

  free energy =  -0.180812597120E+04  energy without entropy=  -0.180812597120E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3438: real time      0.3460
  RMM-DIIS:  cpu time      0.8329: real time      0.8416
    ORTHCH:  cpu time      0.1334: real time      0.1410
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3806: real time      1.3996

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2001051E-04  (-0.2694687E-04)
 number of electron    1199.9999754 magnetization 
 augmentation part      -31.9186568 magnetization 

  free energy =  -0.180812599121E+04  energy without entropy=  -0.180812599121E+04


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




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


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6759: real time      0.6800
    FORCOR:  cpu time      0.1019: real time      0.1024
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.12599121 eV

  energy  without entropy=    -1808.12599121  energy(sigma->0) =    -1808.12599121
 
 d Force = 0.4616246E-01[ 0.521E-03, 0.918E-01]  d Energy = 0.4697476E-01-0.812E-03
 d Force =-0.4841866E+01[-0.500E+01,-0.469E+01]  d Ewald  =-0.4841571E+01-0.295E-03


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


    POTLOK:  cpu time      0.0770: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    21.296610    1.566872
  FORCE total and by dimension   27.139025   15.087722
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.125991  see above
  kinetic energy EKIN   =        18.967973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  490.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158018 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.036
    WAVPRE:  cpu time      0.3357: real time      0.3733
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135749.41 KBytes
  max/ min on nodes  :       6977.68       4311.59

    ORTHCH:  cpu time      0.3393: real time      0.3411
     LOOP+:  cpu time     10.7169: real time     10.8348


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      3.8230: real time      3.8472
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9535: real time      3.9786

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.7636577E-01  (-0.1043615E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9139772 magnetization 

  free energy =  -0.180820233697E+04  energy without entropy=  -0.180820233697E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.1833: real time      1.1916
    ORTHCH:  cpu time      0.1363: real time      0.1370
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8030: real time      1.8149

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.9477155E-03  (-0.9956141E-03)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9137453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472

  free energy =  -0.180820328468E+04  energy without entropy=  -0.180820328468E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3528: real time      0.3549
  RMM-DIIS:  cpu time      1.2428: real time      1.2516
    ORTHCH:  cpu time      0.1468: real time      0.1475
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.8736: real time      1.8860

 eigenvalue-minimisations  :  1449
 total energy-change (2. order) :-0.1722217E-03  (-0.1730820E-03)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9136498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9626
  0.9626  0.9626

  free energy =  -0.180820345691E+04  energy without entropy=  -0.180820345691E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3925: real time      0.3947
  RMM-DIIS:  cpu time      0.8224: real time      0.8313
    ORTHCH:  cpu time      0.1211: real time      0.1502
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4076: real time      1.4484

 eigenvalue-minimisations  :   981
 total energy-change (2. order) :-0.2186787E-04  (-0.2769087E-04)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9136498 magnetization 

  free energy =  -0.180820347877E+04  energy without entropy=  -0.180820347877E+04


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




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


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6751: real time      0.6792
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.20347877 eV

  energy  without entropy=    -1808.20347877  energy(sigma->0) =    -1808.20347877
 
 d Force = 0.7694152E-01[ 0.204E-01, 0.134E+00]  d Energy = 0.7748757E-01-0.546E-03
 d Force =-0.4592915E+01[-0.475E+01,-0.443E+01]  d Ewald  =-0.4592702E+01-0.213E-03


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


    POTLOK:  cpu time      0.0772: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    19.745150    1.429416
  FORCE total and by dimension   24.758217   14.055493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.203479  see above
  kinetic energy EKIN   =        19.043696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  492.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159783 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   510.807
 mean temperature <T/S>/<1/S>  :   510.807

 Prediction of Wavefunctions ALPHA= 2.051 BETA=-1.055
    WAVPRE:  cpu time      0.3461: real time      0.3866
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135755.38 KBytes
  max/ min on nodes  :       6976.20       4312.33

    ORTHCH:  cpu time      0.3382: real time      0.3401
     LOOP+:  cpu time     10.7492: real time     10.8918


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.5056: real time      3.5285
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.6385: real time      3.6622

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.7887008E-01  (-0.2527684E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9086080 magnetization 

  free energy =  -0.180828232698E+04  energy without entropy=  -0.180828232698E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3668: real time      0.3691
  RMM-DIIS:  cpu time      1.2347: real time      1.2431
    ORTHCH:  cpu time      0.1343: real time      0.1349
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8715: real time      1.8837

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1217135E-02  (-0.1268685E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9087001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  0.7501

  free energy =  -0.180828354412E+04  energy without entropy=  -0.180828354412E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      1.1900: real time      1.1984
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8075: real time      1.8197

 eigenvalue-minimisations  :  1483
 total energy-change (2. order) :-0.2056007E-03  (-0.2045183E-03)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9087309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  0.9023  0.9023

  free energy =  -0.180828374972E+04  energy without entropy=  -0.180828374972E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      0.8513: real time      0.8580
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4088: real time      1.4189

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) :-0.2900358E-04  (-0.3525240E-04)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9087309 magnetization 

  free energy =  -0.180828377872E+04  energy without entropy=  -0.180828377872E+04


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




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


    CHARGE:  cpu time      0.0566: real time      0.0602
    FORLOC:  cpu time      0.0379: real time      0.0379
    FORNL :  cpu time      0.6768: real time      0.6808
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.28377872 eV

  energy  without entropy=    -1808.28377872  energy(sigma->0) =    -1808.28377872
 
 d Force = 0.8024115E-01[ 0.169E-01, 0.144E+00]  d Energy = 0.8029995E-01-0.588E-04
 d Force =-0.4297067E+01[-0.446E+01,-0.413E+01]  d Ewald  =-0.4296991E+01-0.765E-04


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


    POTLOK:  cpu time      0.0767: real time      0.0856


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.165773    1.306819
  FORCE total and by dimension   22.634765   13.040366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.283779  see above
  kinetic energy EKIN   =        19.123180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  494.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160599 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.062 BETA=-1.066
    WAVPRE:  cpu time      0.3321: real time      0.3802
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135757.13 KBytes
  max/ min on nodes  :       6975.55       4311.74

    ORTHCH:  cpu time      0.3370: real time      0.3387
     LOOP+:  cpu time     10.4219: real time     10.5589


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.6573: real time      3.6802
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7868: real time      3.8107

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.6654552E-01  (-0.1450305E-02)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.9032377 magnetization 

  free energy =  -0.180835029523E+04  energy without entropy=  -0.180835029523E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0851
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.1889: real time      1.1973
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8333: real time      1.8453

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.1301711E-02  (-0.1331068E-02)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.9034212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758

  free energy =  -0.180835159695E+04  energy without entropy=  -0.180835159695E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3458: real time      0.3479
  RMM-DIIS:  cpu time      1.2435: real time      1.2524
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8584: real time      1.8709

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) :-0.2613462E-03  (-0.2605373E-03)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.9036056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  0.8266  0.8266

  free energy =  -0.180835185829E+04  energy without entropy=  -0.180835185829E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      0.8882: real time      0.8943
    ORTHCH:  cpu time      0.1562: real time      0.1569
       DOS:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.4732: real time      1.4828

 eigenvalue-minimisations  :  1019
 total energy-change (2. order) :-0.3431956E-04  (-0.3904766E-04)
 number of electron    1199.9999763 magnetization 
 augmentation part      -31.9036056 magnetization 

  free energy =  -0.180835189261E+04  energy without entropy=  -0.180835189261E+04


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




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


    CHARGE:  cpu time      0.0570: real time      0.0622
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6787: real time      0.6828
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.35189261 eV

  energy  without entropy=    -1808.35189261  energy(sigma->0) =    -1808.35189261
 
 d Force = 0.6840865E-01[ 0.275E-02, 0.134E+00]  d Energy = 0.6811389E-01 0.295E-03
 d Force =-0.3957863E+01[-0.413E+01,-0.379E+01]  d Ewald  =-0.3957927E+01 0.641E-04


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


    POTLOK:  cpu time      0.0777: real time      0.0780


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.633028    1.209356
  FORCE total and by dimension   20.946664   12.070946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.351893  see above
  kinetic energy EKIN   =        19.191198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  496.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160694 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.059 BETA=-1.064
    WAVPRE:  cpu time      0.3353: real time      0.3724
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135757.86 KBytes
  max/ min on nodes  :       6973.66       4311.77

    ORTHCH:  cpu time      0.3370: real time      0.3391
     LOOP+:  cpu time     10.6538: real time     10.7746


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.4416: real time      3.4633
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.5724: real time      3.5950

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) :-0.4985651E-01  (-0.1957720E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8981182 magnetization 

  free energy =  -0.180840171481E+04  energy without entropy=  -0.180840171481E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      1.2206: real time      1.2291
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8418: real time      1.8539

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1427831E-02  (-0.1466429E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8986780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  0.7621

  free energy =  -0.180840314264E+04  energy without entropy=  -0.180840314264E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.4170: real time      0.4194
  RMM-DIIS:  cpu time      1.2440: real time      1.2532
    ORTHCH:  cpu time      0.1385: real time      0.1390
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9311: real time      1.9444

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.2416938E-03  (-0.2369516E-03)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8990287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8927
  0.8927  0.8927

  free energy =  -0.180840338433E+04  energy without entropy=  -0.180840338433E+04


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      0.8907: real time      0.8970
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.4512: real time      1.4609

 eigenvalue-minimisations  :  1038
 total energy-change (2. order) :-0.3712027E-04  (-0.4073506E-04)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.8990287 magnetization 

  free energy =  -0.180840342145E+04  energy without entropy=  -0.180840342145E+04


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




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


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6812: real time      0.6917
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.40342145 eV

  energy  without entropy=    -1808.40342145  energy(sigma->0) =    -1808.40342145
 
 d Force = 0.5208096E-01[-0.127E-01, 0.117E+00]  d Energy = 0.5152884E-01 0.552E-03
 d Force =-0.3587587E+01[-0.376E+01,-0.341E+01]  d Ewald  =-0.3587758E+01 0.171E-03


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


    POTLOK:  cpu time      0.0788: real time      0.0791


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.208216    1.140004
  FORCE total and by dimension   19.745442   11.181903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.403421  see above
  kinetic energy EKIN   =        19.243016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  497.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160406 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.045 BETA=-1.049
    WAVPRE:  cpu time      0.3361: real time      0.3721
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135770.13 KBytes
  max/ min on nodes  :       6972.66       4312.62

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     10.5064: real time     10.6181


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.2363: real time      3.2601
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3677: real time      3.3925

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.3353333E-01  (-0.2139483E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8939218 magnetization 

  free energy =  -0.180843691766E+04  energy without entropy=  -0.180843691766E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.3440: real time      0.3462
  RMM-DIIS:  cpu time      1.1857: real time      1.1993
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7999: real time      1.8171

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1818748E-02  (-0.1849376E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8945922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.180843873641E+04  energy without entropy=  -0.180843873641E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0623
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3535
  RMM-DIIS:  cpu time      1.2804: real time      1.2895
    ORTHCH:  cpu time      0.1373: real time      0.1381
       DOS:  cpu time      0.0071: real time      0.0072
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9049: real time      1.9199

 eigenvalue-minimisations  :  1545
 total energy-change (2. order) :-0.2830029E-03  (-0.2836725E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8948777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  0.7768  0.7768

  free energy =  -0.180843901941E+04  energy without entropy=  -0.180843901941E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3441: real time      0.3462
  RMM-DIIS:  cpu time      0.8992: real time      0.9058
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4551: real time      1.4651

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.4326960E-04  (-0.4903437E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8948777 magnetization 

  free energy =  -0.180843906268E+04  energy without entropy=  -0.180843906268E+04


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




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


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6743: real time      0.6785
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.43906268 eV

  energy  without entropy=    -1808.43906268  energy(sigma->0) =    -1808.43906268
 
 d Force = 0.3638485E-01[-0.265E-01, 0.993E-01]  d Energy = 0.3564123E-01 0.744E-03
 d Force =-0.3208261E+01[-0.339E+01,-0.302E+01]  d Ewald  =-0.3208492E+01 0.231E-03


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


    POTLOK:  cpu time      0.0763: real time      0.0772


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.899090    1.091921
  FORCE total and by dimension   18.912624   10.379392
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.439063  see above
  kinetic energy EKIN   =        19.278963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  498.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160100 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.025
    WAVPRE:  cpu time      0.3503: real time      0.3580
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135775.23 KBytes
  max/ min on nodes  :       6971.63       4313.08

    ORTHCH:  cpu time      0.3360: real time      0.3382
     LOOP+:  cpu time     10.2394: real time     10.3285


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.1567: real time      3.1764
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2844: real time      3.3051

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1687704E-01  (-0.2696859E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8899991 magnetization 

  free energy =  -0.180845589645E+04  energy without entropy=  -0.180845589645E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1006: real time      0.1011
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      1.2218: real time      1.2306
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8822: real time      1.8950

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2627914E-02  (-0.2646791E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8911798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.180845852437E+04  energy without entropy=  -0.180845852437E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3444: real time      0.3526
  RMM-DIIS:  cpu time      1.3401: real time      1.3500
    ORTHCH:  cpu time      0.1805: real time      0.1812
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0775: real time      0.0779
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0191: real time      2.0389

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.4826994E-03  (-0.4891825E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8918228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939  0.6939

  free energy =  -0.180845900707E+04  energy without entropy=  -0.180845900707E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      0.9343: real time      0.9413
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4958: real time      1.5062

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.5499922E-04  (-0.6466522E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8918228 magnetization 

  free energy =  -0.180845906207E+04  energy without entropy=  -0.180845906207E+04


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




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


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6777: real time      0.6818
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.45906207 eV

  energy  without entropy=    -1808.45906207  energy(sigma->0) =    -1808.45906207
 
 d Force = 0.2053567E-01[-0.409E-01, 0.819E-01]  d Energy = 0.1999939E-01 0.536E-03
 d Force =-0.2849647E+01[-0.305E+01,-0.265E+01]  d Ewald  =-0.2849900E+01 0.253E-03


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


    POTLOK:  cpu time      0.0764: real time      0.0767


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.693699    1.054372
  FORCE total and by dimension   18.262263    9.668963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.459062  see above
  kinetic energy EKIN   =        19.298660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  499.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160402 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
    WAVPRE:  cpu time      0.3266: real time      0.3874
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135776.66 KBytes
  max/ min on nodes  :       6969.96       4313.63

    ORTHCH:  cpu time      0.3413: real time      0.3431
     LOOP+:  cpu time     10.3787: real time     10.5133


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0108: real time      0.0110
     EDDAV:  cpu time      3.1051: real time      3.1258
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2365: real time      3.2583

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) : 0.5585439E-02  (-0.5480077E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8885288 magnetization 

  free energy =  -0.180845342163E+04  energy without entropy=  -0.180845342163E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3890: real time      0.3912
  RMM-DIIS:  cpu time      1.2192: real time      1.2274
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8795: real time      1.8914

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3374275E-02  (-0.3418803E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8892743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.180845679590E+04  energy without entropy=  -0.180845679590E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.2834: real time      1.2923
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9024: real time      1.9149

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.4360239E-03  (-0.4464521E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8896412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  0.7727  0.7727

  free energy =  -0.180845723193E+04  energy without entropy=  -0.180845723193E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.0034: real time      1.0166
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5652: real time      1.5817

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.7602242E-04  (-0.8606371E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8896412 magnetization 

  free energy =  -0.180845730795E+04  energy without entropy=  -0.180845730795E+04


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




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


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6746: real time      0.6787
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.45730795 eV

  energy  without entropy=    -1808.45730795  energy(sigma->0) =    -1808.45730795
 
 d Force =-0.1105838E-02[-0.631E-01, 0.609E-01]  d Energy =-0.1754117E-02 0.648E-03
 d Force =-0.2544187E+01[-0.277E+01,-0.232E+01]  d Ewald  =-0.2544457E+01 0.271E-03


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


    POTLOK:  cpu time      0.0774: real time      0.0777


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.613422    1.019803
  FORCE total and by dimension   17.663500    9.058064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.457308  see above
  kinetic energy EKIN   =        19.296294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  499.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.161014 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.3346: real time      0.3720
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135775.55 KBytes
  max/ min on nodes  :       6968.77       4313.78

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     10.2830: real time     10.3949


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.0340: real time      3.0530
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1669: real time      3.1869

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4132642E-01  (-0.5858151E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8870160 magnetization 

  free energy =  -0.180841590550E+04  energy without entropy=  -0.180841590550E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3438: real time      0.3463
  RMM-DIIS:  cpu time      1.1941: real time      1.2024
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8075: real time      1.8198

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.4016988E-02  (-0.4063055E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8885843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.180841992249E+04  energy without entropy=  -0.180841992249E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3859: real time      0.3884
  RMM-DIIS:  cpu time      1.2918: real time      1.3011
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9494: real time      1.9628

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.4585384E-03  (-0.4939984E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8893764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  0.7920  0.7920

  free energy =  -0.180842038103E+04  energy without entropy=  -0.180842038103E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0626
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      0.9876: real time      0.9951
    ORTHCH:  cpu time      0.1367: real time      0.1372
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5492: real time      1.5625

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.7892362E-04  (-0.9391336E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8893764 magnetization 

  free energy =  -0.180842045995E+04  energy without entropy=  -0.180842045995E+04


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




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


    CHARGE:  cpu time      0.0568: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6773: real time      0.6813
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.42045995 eV

  energy  without entropy=    -1808.42045995  energy(sigma->0) =    -1808.42045995
 
 d Force =-0.3605183E-01[-0.101E+00, 0.286E-01]  d Energy =-0.3684800E-01 0.796E-03
 d Force =-0.2318645E+01[-0.257E+01,-0.207E+01]  d Ewald  =-0.2318943E+01 0.297E-03


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


    POTLOK:  cpu time      0.0767: real time      0.0770


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.657465    0.985199
  FORCE total and by dimension   17.064147    8.543757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.420460  see above
  kinetic energy EKIN   =        19.258715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  498.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.161745 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.933
    WAVPRE:  cpu time      0.3786: real time      0.3864
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135772.20 KBytes
  max/ min on nodes  :       6967.81       4313.40

    ORTHCH:  cpu time      0.3599: real time      0.3619
     LOOP+:  cpu time     10.2395: real time     10.3181


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9378: real time      2.9562
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0686: real time      3.0879

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.9670898E-01  (-0.8488740E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8889115 magnetization 

  free energy =  -0.180832367205E+04  energy without entropy=  -0.180832367205E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0896
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3452: real time      0.3478
  RMM-DIIS:  cpu time      1.1931: real time      1.2011
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8372: real time      1.8492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5435283E-02  (-0.5512397E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8902325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7275
  0.7275

  free energy =  -0.180832910733E+04  energy without entropy=  -0.180832910733E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      1.3558: real time      1.3730
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9775: real time      1.9984

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) :-0.6902444E-03  (-0.7389012E-03)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8908900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9023
  0.9023  0.9023

  free energy =  -0.180832979758E+04  energy without entropy=  -0.180832979758E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3515: real time      0.3538
  RMM-DIIS:  cpu time      1.0582: real time      1.0661
    ORTHCH:  cpu time      0.1381: real time      0.1389
       DOS:  cpu time      0.0004: real time      0.0209
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6764: real time      1.7088

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1260577E-03  (-0.1441530E-03)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8910773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  1.1664  1.1664  0.6533

  free energy =  -0.180832992364E+04  energy without entropy=  -0.180832992364E+04


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      0.8289: real time      0.8346
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3880: real time      1.3970

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.2414917E-04  (-0.2392534E-04)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8910773 magnetization 

  free energy =  -0.180832994778E+04  energy without entropy=  -0.180832994778E+04


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




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


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6788: real time      0.6826
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.32994778 eV

  energy  without entropy=    -1808.32994778  energy(sigma->0) =    -1808.32994778
 
 d Force =-0.8971156E-01[-0.158E+00,-0.212E-01]  d Energy =-0.9051217E-01 0.801E-03
 d Force =-0.2187904E+01[-0.246E+01,-0.192E+01]  d Ewald  =-0.2188251E+01 0.347E-03


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


    POTLOK:  cpu time      0.0773: real time      0.0776


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.890448    0.953934
  FORCE total and by dimension   16.522630    8.130724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.329948  see above
  kinetic energy EKIN   =        19.167488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  495.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162459 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 1.905 BETA=-0.911
    WAVPRE:  cpu time      0.3332: real time      0.3754
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135776.73 KBytes
  max/ min on nodes  :       6968.34       4312.84

    ORTHCH:  cpu time      0.3367: real time      0.3385
     LOOP+:  cpu time     11.6497: real time     11.7962


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9575: real time      2.9763
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0894: real time      3.1091

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.1696494E+00  (-0.1110840E-01)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8926633 magnetization 

  free energy =  -0.180816027424E+04  energy without entropy=  -0.180816027424E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      1.1891: real time      1.1973
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8228

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6270946E-02  (-0.6352921E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8943292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8691
  0.8691

  free energy =  -0.180816654519E+04  energy without entropy=  -0.180816654519E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3673: real time      0.3694
  RMM-DIIS:  cpu time      1.3313: real time      1.3409
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9696: real time      1.9828

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.7176739E-03  (-0.7881966E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8951501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9657
  0.9657  0.9657

  free energy =  -0.180816726286E+04  energy without entropy=  -0.180816726286E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0648
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3526: real time      0.3547
  RMM-DIIS:  cpu time      1.0794: real time      1.0877
    ORTHCH:  cpu time      0.1526: real time      0.1535
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7197: real time      1.7333

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.1332636E-03  (-0.1473219E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8951591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0141
  0.7240  1.1592  1.1592

  free energy =  -0.180816739613E+04  energy without entropy=  -0.180816739613E+04


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3519: real time      0.3540
  RMM-DIIS:  cpu time      0.8176: real time      0.8236
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.3804: real time      1.3897

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2638902E-04  (-0.2596264E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8951591 magnetization 

  free energy =  -0.180816742251E+04  energy without entropy=  -0.180816742251E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6776: real time      0.6818
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.16742251 eV

  energy  without entropy=    -1808.16742251  energy(sigma->0) =    -1808.16742251
 
 d Force =-0.1620657E+00[-0.233E+00,-0.909E-01]  d Energy =-0.1625253E+00 0.460E-03
 d Force =-0.2150989E+01[-0.244E+01,-0.186E+01]  d Ewald  =-0.2151364E+01 0.375E-03


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


    POTLOK:  cpu time      0.0779: real time      0.0782


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.346259    0.932532
  FORCE total and by dimension   16.151926    7.816534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.167423  see above
  kinetic energy EKIN   =        19.004237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  491.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163186 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.897 BETA=-0.904
    WAVPRE:  cpu time      0.3516: real time      0.3591
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135776.16 KBytes
  max/ min on nodes  :       6966.55       4312.12

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.6898: real time     11.7772


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8855: real time      2.9035
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0146: real time      3.0335

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2551919E+00  (-0.1264456E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9000421 magnetization 

  free energy =  -0.180791220421E+04  energy without entropy=  -0.180791220421E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0630
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.1918: real time      1.1999
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6625886E-02  (-0.6710950E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9013138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7324
  0.7324

  free energy =  -0.180791883009E+04  energy without entropy=  -0.180791883009E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.3282: real time      1.3374
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9470: real time      1.9599

 eigenvalue-minimisations  :  1633
 total energy-change (2. order) :-0.5802818E-03  (-0.6613478E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9019785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  0.7758  0.7758

  free energy =  -0.180791941038E+04  energy without entropy=  -0.180791941038E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3519: real time      0.3539
  RMM-DIIS:  cpu time      1.0674: real time      1.0750
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6900: real time      1.7012

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1219294E-03  (-0.1343848E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9020615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9306
  0.6909  1.0505  1.0505

  free energy =  -0.180791953230E+04  energy without entropy=  -0.180791953230E+04


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0829
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      0.8525: real time      0.8584
    ORTHCH:  cpu time      0.1421: real time      0.1427
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4482

 eigenvalue-minimisations  :   971
 total energy-change (2. order) :-0.2159128E-04  (-0.2387656E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.9020615 magnetization 

  free energy =  -0.180791955390E+04  energy without entropy=  -0.180791955390E+04


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




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


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6794: real time      0.6833
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.91955390 eV

  energy  without entropy=    -1807.91955390  energy(sigma->0) =    -1807.91955390
 
 d Force =-0.2474568E+00[-0.320E+00,-0.175E+00]  d Energy =-0.2478686E+00 0.412E-03
 d Force =-0.2191958E+01[-0.249E+01,-0.189E+01]  d Ewald  =-0.2192322E+01 0.364E-03


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


    POTLOK:  cpu time      0.0773: real time      0.0777


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.065431    0.926432
  FORCE total and by dimension   16.046277    7.599089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.919554  see above
  kinetic energy EKIN   =        18.756123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  485.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163431 eV

  maximum distance moved by ions :      0.50E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   495.790
 mean temperature <T/S>/<1/S>  :   495.790

 Prediction of Wavefunctions ALPHA= 1.913 BETA=-0.922
    WAVPRE:  cpu time      0.3498: real time      0.3858
    FEWALD:  cpu time      0.0067: real time      0.0067

 real space projection operators:
  total allocation   :     135769.42 KBytes
  max/ min on nodes  :       6965.77       4311.12

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.6240: real time     11.7399


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8916: real time      2.9101
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0253: real time      3.0448

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3458040E+00  (-0.1431233E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9101950 magnetization 

  free energy =  -0.180757372831E+04  energy without entropy=  -0.180757372831E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.2058: real time      1.2141
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0600: real time      0.0603
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8511: real time      1.8631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7049782E-02  (-0.7093146E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9110287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.180758077809E+04  energy without entropy=  -0.180758077809E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3581: real time      0.3602
  RMM-DIIS:  cpu time      1.2903: real time      1.2996
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9180: real time      1.9309

 eigenvalue-minimisations  :  1638
 total energy-change (2. order) :-0.5597353E-03  (-0.6600544E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9114739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9632
  0.9632  0.9632

  free energy =  -0.180758133783E+04  energy without entropy=  -0.180758133783E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.1085: real time      1.1217
    ORTHCH:  cpu time      0.1695: real time      0.1702
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0872: real time      0.0875
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7868: real time      1.8038

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.1268047E-03  (-0.1383599E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9114438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1426
  1.3543  1.3543  0.7194

  free energy =  -0.180758146463E+04  energy without entropy=  -0.180758146463E+04


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      0.8036: real time      0.8095
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3658: real time      1.3750

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.2147594E-04  (-0.2134821E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9114438 magnetization 

  free energy =  -0.180758148611E+04  energy without entropy=  -0.180758148611E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6826
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.58148611 eV

  energy  without entropy=    -1807.58148611  energy(sigma->0) =    -1807.58148611
 
 d Force =-0.3376421E+00[-0.408E+00,-0.267E+00]  d Energy =-0.3380678E+00 0.426E-03
 d Force =-0.2283955E+01[-0.259E+01,-0.198E+01]  d Ewald  =-0.2284238E+01 0.283E-03


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


    POTLOK:  cpu time      0.0769: real time      0.0772


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.053662    0.939178
  FORCE total and by dimension   16.267033    7.460544
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.581486  see above
  kinetic energy EKIN   =        18.418448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  476.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163038 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.969
    WAVPRE:  cpu time      0.3347: real time      0.3723
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135765.35 KBytes
  max/ min on nodes  :       6964.71       4310.80

    ORTHCH:  cpu time      0.3350: real time      0.3368
     LOOP+:  cpu time     11.6466: real time     11.7659


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8792: real time      2.8980
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0717: real time      0.0720
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0268: real time      3.0466

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.4317601E+00  (-0.1763098E-01)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9230050 magnetization 

  free energy =  -0.180714970448E+04  energy without entropy=  -0.180714970448E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3681: real time      0.3705
  RMM-DIIS:  cpu time      1.2396: real time      1.2481
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8791: real time      1.8915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7759270E-02  (-0.7927284E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9231542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9099
  0.9099

  free energy =  -0.180715746375E+04  energy without entropy=  -0.180715746375E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3519: real time      0.3542
  RMM-DIIS:  cpu time      1.3218: real time      1.3313
    ORTHCH:  cpu time      0.1405: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9443: real time      1.9575

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.6329408E-03  (-0.7420054E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9233811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0348
  1.0348  1.0348

  free energy =  -0.180715809669E+04  energy without entropy=  -0.180715809669E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3470: real time      0.3490
  RMM-DIIS:  cpu time      1.1452: real time      1.1604
    ORTHCH:  cpu time      0.1350: real time      0.1356
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7597: real time      1.7784

 eigenvalue-minimisations  :  1327
 total energy-change (2. order) :-0.1500938E-03  (-0.1605593E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9234949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9268
  1.0780  1.0780  0.6243

  free energy =  -0.180715824679E+04  energy without entropy=  -0.180715824679E+04


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      0.8130: real time      0.8187
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3733: real time      1.3823

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2071866E-04  (-0.2142326E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.9234949 magnetization 

  free energy =  -0.180715826751E+04  energy without entropy=  -0.180715826751E+04


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




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


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.15826751 eV

  energy  without entropy=    -1807.15826751  energy(sigma->0) =    -1807.15826751
 
 d Force =-0.4229345E+00[-0.490E+00,-0.356E+00]  d Energy =-0.4232186E+00 0.284E-03
 d Force =-0.2395198E+01[-0.270E+01,-0.209E+01]  d Ewald  =-0.2395339E+01 0.141E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0761


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.293225    0.969605
  FORCE total and by dimension   16.794046    7.396683
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.158268  see above
  kinetic energy EKIN   =        17.996075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162193 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.032
    WAVPRE:  cpu time      0.3518: real time      0.3590
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135771.84 KBytes
  max/ min on nodes  :       6966.34       4310.85

    ORTHCH:  cpu time      0.3381: real time      0.3400
     LOOP+:  cpu time     11.7134: real time     11.8078


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9746: real time      2.9937
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1051: real time      3.1250

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5033086E+00  (-0.1919897E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9384606 magnetization 

  free energy =  -0.180665493819E+04  energy without entropy=  -0.180665493819E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3502: real time      0.3526
  RMM-DIIS:  cpu time      1.1882: real time      1.1965
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8202271E-02  (-0.8251228E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9377257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  0.7437

  free energy =  -0.180666314046E+04  energy without entropy=  -0.180666314046E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.3087: real time      1.3183
    ORTHCH:  cpu time      0.1363: real time      0.1369
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.1043: real time      0.1047
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0103: real time      2.0236

 eigenvalue-minimisations  :  1660
 total energy-change (2. order) :-0.5757056E-03  (-0.7025237E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9376217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9770
  0.9770  0.9770

  free energy =  -0.180666371616E+04  energy without entropy=  -0.180666371616E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3697: real time      0.3719
  RMM-DIIS:  cpu time      1.0889: real time      1.0966
    ORTHCH:  cpu time      0.1420: real time      0.1450
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7315: real time      1.7451

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.1385188E-03  (-0.1474460E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9378336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1731
  1.3812  1.3812  0.7569

  free energy =  -0.180666385468E+04  energy without entropy=  -0.180666385468E+04


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      0.8104: real time      0.8163
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3730: real time      1.3823

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2178302E-04  (-0.2216457E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9378336 magnetization 

  free energy =  -0.180666387647E+04  energy without entropy=  -0.180666387647E+04


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




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


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6797: real time      0.6837
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.66387647 eV

  energy  without entropy=    -1806.66387647  energy(sigma->0) =    -1806.66387647
 
 d Force =-0.4941193E+00[-0.555E+00,-0.433E+00]  d Energy =-0.4943910E+00 0.272E-03
 d Force =-0.2494650E+01[-0.278E+01,-0.220E+01]  d Ewald  =-0.2494612E+01-0.377E-04


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


    POTLOK:  cpu time      0.0770: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.726424    1.013253
  FORCE total and by dimension   17.550054    7.387998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.663876  see above
  kinetic energy EKIN   =        17.502995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160882 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.070 BETA=-1.079
    WAVPRE:  cpu time      0.3384: real time      0.3739
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135778.04 KBytes
  max/ min on nodes  :       6966.67       4310.84

    ORTHCH:  cpu time      0.3405: real time      0.3423
     LOOP+:  cpu time     11.7422: real time     11.8579


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.0208: real time      3.0400
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1513: real time      3.1714

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5538338E+00  (-0.2421851E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9552039 magnetization 

  free energy =  -0.180611002087E+04  energy without entropy=  -0.180611002087E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3503: real time      0.3530
  RMM-DIIS:  cpu time      1.1891: real time      1.1973
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8213

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8453284E-02  (-0.8582026E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9540915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8406
  0.8406

  free energy =  -0.180611847416E+04  energy without entropy=  -0.180611847416E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.3290: real time      1.3387
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9476: real time      1.9609

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.5982393E-03  (-0.7217324E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9537867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9930
  0.9930  0.9930

  free energy =  -0.180611907239E+04  energy without entropy=  -0.180611907239E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.1065: real time      1.1143
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7277: real time      1.7392

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.1402883E-03  (-0.1502839E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9540353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0491
  1.2282  1.2282  0.6909

  free energy =  -0.180611921268E+04  energy without entropy=  -0.180611921268E+04


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0729
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      0.8425: real time      0.8489
    ORTHCH:  cpu time      0.1399: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4163: real time      1.4268

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2244687E-04  (-0.2367402E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9540353 magnetization 

  free energy =  -0.180611923513E+04  energy without entropy=  -0.180611923513E+04


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




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


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6776: real time      0.6816
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.11923513 eV

  energy  without entropy=    -1806.11923513  energy(sigma->0) =    -1806.11923513
 
 d Force =-0.5443937E+00[-0.599E+00,-0.490E+00]  d Energy =-0.5446413E+00 0.248E-03
 d Force =-0.2556488E+01[-0.283E+01,-0.228E+01]  d Ewald  =-0.2556265E+01-0.223E-03


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


    POTLOK:  cpu time      0.0779: real time      0.0782


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.303089    1.064882
  FORCE total and by dimension   18.444306    7.420600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.119235  see above
  kinetic energy EKIN   =        16.959946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159289 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.088 BETA=-1.094
    WAVPRE:  cpu time      0.3500: real time      0.3575
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135783.02 KBytes
  max/ min on nodes  :       6967.11       4310.91

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.7697: real time     11.8667


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9034: real time      2.9260
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0406: real time      3.0640

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5793943E+00  (-0.2581415E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9726001 magnetization 

  free energy =  -0.180553981837E+04  energy without entropy=  -0.180553981837E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.1886: real time      1.1967
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8532911E-02  (-0.8576141E-02)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9714163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7218
  0.7218

  free energy =  -0.180554835128E+04  energy without entropy=  -0.180554835128E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0623
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.3205: real time      1.3302
    ORTHCH:  cpu time      0.1733: real time      0.1741
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9765: real time      1.9921

 eigenvalue-minimisations  :  1659
 total energy-change (2. order) :-0.5960063E-03  (-0.7252128E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9710806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9904
  0.9904  0.9904

  free energy =  -0.180554894729E+04  energy without entropy=  -0.180554894729E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0297: real time      0.0298
    EDDIAG:  cpu time      0.3537: real time      0.3558
  RMM-DIIS:  cpu time      1.0999: real time      1.1079
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7417: real time      1.7533

 eigenvalue-minimisations  :  1338
 total energy-change (2. order) :-0.1399601E-03  (-0.1527418E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9714222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1784
  1.4091  1.4091  0.7170

  free energy =  -0.180554908725E+04  energy without entropy=  -0.180554908725E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      0.8163: real time      0.8222
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3758: real time      1.3851

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.2189120E-04  (-0.2271702E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9714222 magnetization 

  free energy =  -0.180554910914E+04  energy without entropy=  -0.180554910914E+04


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




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


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7086: real time      0.7130
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.54910914 eV

  energy  without entropy=    -1805.54910914  energy(sigma->0) =    -1805.54910914
 
 d Force =-0.5699109E+00[-0.617E+00,-0.523E+00]  d Energy =-0.5701260E+00 0.215E-03
 d Force =-0.2563980E+01[-0.282E+01,-0.231E+01]  d Ewald  =-0.2563598E+01-0.381E-03


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


    POTLOK:  cpu time      0.0777: real time      0.0780


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.957947    1.117843
  FORCE total and by dimension   19.361615    7.477518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.549109  see above
  kinetic energy EKIN   =        16.391481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157628 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.081 BETA=-1.087
    WAVPRE:  cpu time      0.3371: real time      0.3723
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135778.13 KBytes
  max/ min on nodes  :       6967.60       4310.99

    ORTHCH:  cpu time      0.3364: real time      0.3383
     LOOP+:  cpu time     11.6969: real time     11.8159


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9156: real time      2.9344
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0466: real time      3.0664

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5792023E+00  (-0.2492646E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9909166 magnetization 

  free energy =  -0.180496988498E+04  energy without entropy=  -0.180496988498E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3532: real time      0.3555
  RMM-DIIS:  cpu time      1.1889: real time      1.1969
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8241355E-02  (-0.8379140E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9897264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8948
  0.8948

  free energy =  -0.180497812634E+04  energy without entropy=  -0.180497812634E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3528: real time      0.3550
  RMM-DIIS:  cpu time      1.3409: real time      1.3507
    ORTHCH:  cpu time      0.1417: real time      0.1424
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9911: real time      2.0046

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.5932321E-03  (-0.7194369E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9893831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9890
  0.9890  0.9890

  free energy =  -0.180497871957E+04  energy without entropy=  -0.180497871957E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      1.1248: real time      1.1378
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0177: real time      0.0177
    CHARGE:  cpu time      0.0651: real time      0.0654
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7666: real time      1.7832

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.1421167E-03  (-0.1500100E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9895622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0194
  1.1921  1.1921  0.6739

  free energy =  -0.180497886169E+04  energy without entropy=  -0.180497886169E+04


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3865: real time      0.3896
  RMM-DIIS:  cpu time      0.8291: real time      0.8349
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4270: real time      1.4369

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1915641E-04  (-0.1990313E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9895622 magnetization 

  free energy =  -0.180497888084E+04  energy without entropy=  -0.180497888084E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6806: real time      0.6845
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.97888084 eV

  energy  without entropy=    -1804.97888084  energy(sigma->0) =    -1804.97888084
 
 d Force =-0.5699819E+00[-0.610E+00,-0.530E+00]  d Energy =-0.5702283E+00 0.246E-03
 d Force =-0.2511059E+01[-0.275E+01,-0.227E+01]  d Ewald  =-0.2510560E+01-0.499E-03


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


    POTLOK:  cpu time      0.0774: real time      0.0777


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.647127    1.167021
  FORCE total and by dimension   20.213405    7.988499
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.978881  see above
  kinetic energy EKIN   =        15.822840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156041 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.061 BETA=-1.066
    WAVPRE:  cpu time      0.3324: real time      0.3747
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135773.28 KBytes
  max/ min on nodes  :       6969.12       4310.11

    ORTHCH:  cpu time      0.3389: real time      0.3407
     LOOP+:  cpu time     11.7471: real time     11.8720


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8502: real time      2.8684
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9800: real time      2.9991

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5557255E+00  (-0.2167807E-01)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0083132 magnetization 

  free energy =  -0.180442313623E+04  energy without entropy=  -0.180442313623E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.2427: real time      1.2558
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8618: real time      1.8784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7702082E-02  (-0.7732798E-02)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0075750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.180443083831E+04  energy without entropy=  -0.180443083831E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.3226: real time      1.3322
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9437: real time      1.9571

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.5231339E-03  (-0.6387668E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0073791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9932
  0.9932  0.9932

  free energy =  -0.180443136145E+04  energy without entropy=  -0.180443136145E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.0724: real time      1.0848
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6904: real time      1.7064

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.1253111E-03  (-0.1346433E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0076209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2325
  1.4792  1.4792  0.7392

  free energy =  -0.180443148676E+04  energy without entropy=  -0.180443148676E+04


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3887: real time      0.3910
  RMM-DIIS:  cpu time      0.8030: real time      0.8088
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4036: real time      1.4130

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.1940856E-04  (-0.1956036E-04)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0076209 magnetization 

  free energy =  -0.180443150617E+04  energy without entropy=  -0.180443150617E+04


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




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


    CHARGE:  cpu time      0.0582: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6826
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.43150617 eV

  energy  without entropy=    -1804.43150617  energy(sigma->0) =    -1804.43150617
 
 d Force =-0.5472653E+00[-0.582E+00,-0.512E+00]  d Energy =-0.5473747E+00 0.109E-03
 d Force =-0.2402977E+01[-0.263E+01,-0.218E+01]  d Ewald  =-0.2402400E+01-0.577E-03


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


    POTLOK:  cpu time      0.0757: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.319713    1.207911
  FORCE total and by dimension   20.921624    8.632416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.431506  see above
  kinetic energy EKIN   =        15.276635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154871 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 2.037 BETA=-1.041
    WAVPRE:  cpu time      0.3324: real time      0.3717
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135773.00 KBytes
  max/ min on nodes  :       6970.84       4309.12

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.5813: real time     11.7073


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9410: real time      2.9596
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0744: real time      3.0940

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5145745E+00  (-0.1981280E-01)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0258859 magnetization 

  free energy =  -0.180391691224E+04  energy without entropy=  -0.180391691224E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.1896: real time      1.1978
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7245196E-02  (-0.7362561E-02)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0253555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8714
  0.8714

  free energy =  -0.180392415744E+04  energy without entropy=  -0.180392415744E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.3435: real time      1.3530
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9617: real time      1.9748

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.5287748E-03  (-0.6315228E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0252654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0138
  1.0138  1.0138

  free energy =  -0.180392468621E+04  energy without entropy=  -0.180392468621E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.1282: real time      1.1418
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7687: real time      1.7860

 eigenvalue-minimisations  :  1346
 total energy-change (2. order) :-0.1256965E-03  (-0.1322117E-03)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0254021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0890
  1.2872  1.2872  0.6928

  free energy =  -0.180392481191E+04  energy without entropy=  -0.180392481191E+04


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      0.8144: real time      0.8203
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3769: real time      1.3862

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.1975558E-04  (-0.1988185E-04)
 number of electron    1199.9999783 magnetization 
 augmentation part      -32.0254021 magnetization 

  free energy =  -0.180392483166E+04  energy without entropy=  -0.180392483166E+04


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




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


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6818
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.92483166 eV

  energy  without entropy=    -1803.92483166  energy(sigma->0) =    -1803.92483166
 
 d Force =-0.5064994E+00[-0.537E+00,-0.476E+00]  d Energy =-0.5066745E+00 0.175E-03
 d Force =-0.2254189E+01[-0.247E+01,-0.204E+01]  d Ewald  =-0.2253586E+01-0.604E-03


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


    POTLOK:  cpu time      0.0773: real time      0.0776


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.932291    1.236920
  FORCE total and by dimension   21.424081    9.233876
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.924832  see above
  kinetic energy EKIN   =        14.770785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  382.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154047 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
    WAVPRE:  cpu time      0.3305: real time      0.3782
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135784.60 KBytes
  max/ min on nodes  :       6971.56       4309.96

    ORTHCH:  cpu time      0.3417: real time      0.3436
     LOOP+:  cpu time     11.6932: real time     11.8235


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9414: real time      2.9602
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0791: real time      3.0989

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.4621462E+00  (-0.1515731E-01)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0420114 magnetization 

  free energy =  -0.180346266570E+04  energy without entropy=  -0.180346266570E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.2790: real time      1.2888
    ORTHCH:  cpu time      0.1428: real time      0.1434
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9000: real time      1.9136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6583073E-02  (-0.6594177E-02)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0419262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232

  free energy =  -0.180346924878E+04  energy without entropy=  -0.180346924878E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.3282: real time      1.3379
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9484: real time      1.9619

 eigenvalue-minimisations  :  1673
 total energy-change (2. order) :-0.4811182E-03  (-0.5713472E-03)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0420261 magnetization 

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

  free energy =  -0.180346972990E+04  energy without entropy=  -0.180346972990E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3649: real time      0.3671
  RMM-DIIS:  cpu time      1.0664: real time      1.0798
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7013: real time      1.7185

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.1122423E-03  (-0.1189060E-03)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0421912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  1.4768  1.4768  0.7353

  free energy =  -0.180346984214E+04  energy without entropy=  -0.180346984214E+04


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3505: real time      0.3526
  RMM-DIIS:  cpu time      0.7993: real time      0.8049
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3626: real time      1.3715

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.1895084E-04  (-0.1714928E-04)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0421912 magnetization 

  free energy =  -0.180346986109E+04  energy without entropy=  -0.180346986109E+04


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




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


    CHARGE:  cpu time      0.0548: real time      0.0551
    FORLOC:  cpu time      0.0506: real time      0.0507
    FORNL :  cpu time      0.6922: real time      0.6966
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.46986109 eV

  energy  without entropy=    -1803.46986109  energy(sigma->0) =    -1803.46986109
 
 d Force =-0.4547547E+00[-0.484E+00,-0.426E+00]  d Energy =-0.4549706E+00 0.216E-03
 d Force =-0.2085903E+01[-0.230E+01,-0.187E+01]  d Ewald  =-0.2085323E+01-0.580E-03


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


    POTLOK:  cpu time      0.0773: real time      0.0777


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.463753    1.254050
  FORCE total and by dimension   21.720780    9.771428
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.469861  see above
  kinetic energy EKIN   =        14.316251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153610 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
    WAVPRE:  cpu time      0.3526: real time      0.3605
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135780.05 KBytes
  max/ min on nodes  :       6972.91       4308.64

    ORTHCH:  cpu time      0.3416: real time      0.3435
     LOOP+:  cpu time     11.7542: real time     11.8473


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8985: real time      2.9172
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0273: real time      3.0469

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.4059232E+00  (-0.1238683E-01)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0575740 magnetization 

  free energy =  -0.180306391894E+04  energy without entropy=  -0.180306391894E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.2597: real time      1.2801
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.8775: real time      1.9017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6048044E-02  (-0.6152885E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0578312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8734
  0.8734

  free energy =  -0.180306996699E+04  energy without entropy=  -0.180306996699E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.3433: real time      1.3530
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0576: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9641: real time      1.9780

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.4811525E-03  (-0.5634956E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0580295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0305
  1.0305  1.0305

  free energy =  -0.180307044814E+04  energy without entropy=  -0.180307044814E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0629
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3500: real time      0.3520
  RMM-DIIS:  cpu time      1.1306: real time      1.1386
    ORTHCH:  cpu time      0.1369: real time      0.1375
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7504: real time      1.7645

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.1089791E-03  (-0.1150115E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0580660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0923
  1.2902  1.2902  0.6965

  free energy =  -0.180307055712E+04  energy without entropy=  -0.180307055712E+04


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      0.8018: real time      0.8075
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3643: real time      1.3733

 eigenvalue-minimisations  :   943
 total energy-change (2. order) :-0.1666824E-04  (-0.1602592E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0580660 magnetization 

  free energy =  -0.180307057379E+04  energy without entropy=  -0.180307057379E+04


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




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


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6798: real time      0.6841
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.07057379 eV

  energy  without entropy=    -1803.07057379  energy(sigma->0) =    -1803.07057379
 
 d Force =-0.3991126E+00[-0.428E+00,-0.370E+00]  d Energy =-0.3992873E+00 0.175E-03
 d Force =-0.1921095E+01[-0.213E+01,-0.171E+01]  d Ewald  =-0.1920599E+01-0.496E-03


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


    POTLOK:  cpu time      0.0772: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.872224    1.258258
  FORCE total and by dimension   21.793671   10.216209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.070574  see above
  kinetic energy EKIN   =        13.916954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153620 eV

  maximum distance moved by ions :      0.44E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   417.533
 mean temperature <T/S>/<1/S>  :   417.533

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.971
    WAVPRE:  cpu time      0.3742: real time      0.3866
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135771.67 KBytes
  max/ min on nodes  :       6973.49       4307.84

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     11.7282: real time     11.8338


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9423: real time      2.9612
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0720: real time      3.0917

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.3511614E+00  (-0.8725954E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0717287 magnetization 

  free energy =  -0.180271939570E+04  energy without entropy=  -0.180271939570E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0931
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      1.1885: real time      1.1968
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8398: real time      1.8519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5337579E-02  (-0.5362659E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0723801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307

  free energy =  -0.180272473328E+04  energy without entropy=  -0.180272473328E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.3070: real time      1.3164
    ORTHCH:  cpu time      0.1428: real time      0.1435
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9301: real time      1.9431

 eigenvalue-minimisations  :  1655
 total energy-change (2. order) :-0.3847615E-03  (-0.4609552E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0727061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  1.0615  1.0615

  free energy =  -0.180272511804E+04  energy without entropy=  -0.180272511804E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3637: real time      0.3659
  RMM-DIIS:  cpu time      1.0596: real time      1.0672
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6481

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.8452364E-04  (-0.9351914E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0727061 magnetization 

  free energy =  -0.180272520256E+04  energy without entropy=  -0.180272520256E+04


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




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


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6767: real time      0.6809
    FORCOR:  cpu time      0.1480: real time      0.1484
    FORHAR:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.72520256 eV

  energy  without entropy=    -1802.72520256  energy(sigma->0) =    -1802.72520256
 
 d Force =-0.3450364E+00[-0.374E+00,-0.316E+00]  d Energy =-0.3453712E+00 0.335E-03
 d Force =-0.1780970E+01[-0.200E+01,-0.156E+01]  d Ewald  =-0.1780601E+01-0.369E-03


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


    POTLOK:  cpu time      0.0766: real time      0.0844


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.140981    1.251654
  FORCE total and by dimension   21.679286   10.550536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.725203  see above
  kinetic energy EKIN   =        13.571437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  351.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153765 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.3293: real time      0.3821
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135774.50 KBytes
  max/ min on nodes  :       6971.88       4307.72

    ORTHCH:  cpu time      0.3637: real time      0.3657
     LOOP+:  cpu time     10.2481: real time     10.3761


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9204: real time      2.9387
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0481: real time      3.0672

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.3027042E+00  (-0.7199227E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0848474 magnetization 

  free energy =  -0.180242241382E+04  energy without entropy=  -0.180242241382E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3673: real time      0.3700
  RMM-DIIS:  cpu time      1.1883: real time      1.1965
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8274: real time      1.8397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4918270E-02  (-0.4977701E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0859370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.180242733209E+04  energy without entropy=  -0.180242733209E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.3523: real time      1.3646
    ORTHCH:  cpu time      0.2159: real time      0.2167
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0512: real time      2.0674

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3920266E-03  (-0.4572901E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0863808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0763
  1.0763  1.0763

  free energy =  -0.180242772412E+04  energy without entropy=  -0.180242772412E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.0877: real time      1.0953
    ORTHCH:  cpu time      0.1365: real time      0.1371
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6518: real time      1.6627

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.7686691E-04  (-0.9038271E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0863808 magnetization 

  free energy =  -0.180242780098E+04  energy without entropy=  -0.180242780098E+04


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




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


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.42780098 eV

  energy  without entropy=    -1802.42780098  energy(sigma->0) =    -1802.42780098
 
 d Force =-0.2969789E+00[-0.328E+00,-0.266E+00]  d Energy =-0.2974016E+00 0.423E-03
 d Force =-0.1681136E+01[-0.191E+01,-0.146E+01]  d Ewald  =-0.1680925E+01-0.212E-03


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


    POTLOK:  cpu time      0.0761: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.267628    1.236133
  FORCE total and by dimension   21.410455   10.768578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.427801  see above
  kinetic energy EKIN   =        13.273803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153998 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.944
    WAVPRE:  cpu time      0.3385: real time      0.3737
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135770.59 KBytes
  max/ min on nodes  :       6972.03       4309.07

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     10.2834: real time     10.3894


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9173: real time      2.9389
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0479: real time      3.0705

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.2618270E+00  (-0.5205281E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.0970197 magnetization 

  free energy =  -0.180216589707E+04  energy without entropy=  -0.180216589705E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0623
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.1872: real time      1.1955
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8085: real time      1.8230

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4185144E-02  (-0.4267513E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.0983382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346

  free energy =  -0.180217008222E+04  energy without entropy=  -0.180217008218E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0692
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.4155: real time      0.4178
  RMM-DIIS:  cpu time      1.3074: real time      1.3166
    ORTHCH:  cpu time      0.1384: real time      0.1392
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0058: real time      2.0190

 eigenvalue-minimisations  :  1647
 total energy-change (2. order) :-0.3344878E-03  (-0.3924887E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.0987429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  1.0700  1.0700

  free energy =  -0.180217041671E+04  energy without entropy=  -0.180217041668E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.0968: real time      1.1041
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6563: real time      1.6669

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.7561393E-04  (-0.8731194E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.0987429 magnetization 

  free energy =  -0.180217049232E+04  energy without entropy=  -0.180217049229E+04


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




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


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6753: real time      0.6793
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.17049232 eV

  energy  without entropy=    -1802.17049229  energy(sigma->0) =    -1802.17049231
 
 d Force =-0.2568204E+00[-0.289E+00,-0.225E+00]  d Energy =-0.2573087E+00 0.488E-03
 d Force =-0.1630122E+01[-0.186E+01,-0.140E+01]  d Ewald  =-0.1630088E+01-0.342E-04


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


    POTLOK:  cpu time      0.0770: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.223214    1.212968
  FORCE total and by dimension   21.009229   10.847638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.170492  see above
  kinetic energy EKIN   =        13.016250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154243 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.937
    WAVPRE:  cpu time      0.3323: real time      0.3787
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135777.01 KBytes
  max/ min on nodes  :       6973.62       4309.23

    ORTHCH:  cpu time      0.3389: real time      0.3410
     LOOP+:  cpu time     10.2158: real time     10.3352


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.2055: real time      3.2372
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3370: real time      3.3696

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.2294587E+00  (-0.3444254E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1081197 magnetization 

  free energy =  -0.180194095802E+04  energy without entropy=  -0.180194095614E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0910
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.1866: real time      1.1978
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8341: real time      1.8492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3645250E-02  (-0.3687164E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1094223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  0.7451

  free energy =  -0.180194460327E+04  energy without entropy=  -0.180194460127E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3554: real time      0.3576
  RMM-DIIS:  cpu time      1.3270: real time      1.3362
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9514: real time      1.9643

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.3209530E-03  (-0.3657887E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1099172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0302
  1.0302  1.0302

  free energy =  -0.180194492422E+04  energy without entropy=  -0.180194492232E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3457: real time      0.3478
  RMM-DIIS:  cpu time      1.1175: real time      1.1249
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6764: real time      1.6871

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.6635906E-04  (-0.7690971E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1099172 magnetization 

  free energy =  -0.180194499058E+04  energy without entropy=  -0.180194498878E+04


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




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


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7251: real time      0.7305
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.94499058 eV

  energy  without entropy=    -1801.94498878  energy(sigma->0) =    -1801.94498968
 
 d Force =-0.2249163E+00[-0.258E+00,-0.192E+00]  d Energy =-0.2255017E+00 0.585E-03
 d Force =-0.1630188E+01[-0.187E+01,-0.139E+01]  d Ewald  =-0.1630335E+01 0.147E-03


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


    POTLOK:  cpu time      0.0784: real time      0.0787


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.038041    1.184910
  FORCE total and by dimension   20.523248   10.814318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.944991  see above
  kinetic energy EKIN   =        12.790616
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154374 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.936
    WAVPRE:  cpu time      0.3271: real time      0.3896
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135770.61 KBytes
  max/ min on nodes  :       6975.67       4310.40

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     10.5430: real time     10.7068


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.1789: real time      3.1994
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.3150: real time      3.3366

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.2045376E+00  (-0.3139855E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1183513 magnetization 

  free energy =  -0.180174038659E+04  energy without entropy=  -0.180174034393E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3494
  RMM-DIIS:  cpu time      1.2169: real time      1.2284
    ORTHCH:  cpu time      0.1455: real time      0.1463
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8426: real time      1.8577

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3220281E-02  (-0.3286289E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1196845 magnetization 

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

  free energy =  -0.180174360687E+04  energy without entropy=  -0.180174356023E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0622
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.3108: real time      1.3199
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9335: real time      1.9469

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.3109149E-03  (-0.3494851E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1200910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0114
  1.0114  1.0114

  free energy =  -0.180174391778E+04  energy without entropy=  -0.180174387358E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.5420: real time      1.5538
    ORTHCH:  cpu time      0.1581: real time      0.1591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.1206: real time      2.1360

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.5506947E-04  (-0.7208718E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1200910 magnetization 

  free energy =  -0.180174397285E+04  energy without entropy=  -0.180174393033E+04


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




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


    CHARGE:  cpu time      0.0739: real time      0.0742
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.9411: real time      1.9477
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.74397285 eV

  energy  without entropy=    -1801.74393033  energy(sigma->0) =    -1801.74395159
 
 d Force =-0.2005090E+00[-0.234E+00,-0.167E+00]  d Energy =-0.2010177E+00 0.509E-03
 d Force =-0.1677545E+01[-0.192E+01,-0.143E+01]  d Ewald  =-0.1677847E+01 0.302E-03


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


    POTLOK:  cpu time      0.0768: real time      0.0772


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.691479    1.152331
  FORCE total and by dimension   19.958964   10.653727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.743973  see above
  kinetic energy EKIN   =        12.589439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154534 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.938
    WAVPRE:  cpu time      0.3307: real time      0.3768
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135779.64 KBytes
  max/ min on nodes  :       6975.80       4310.95

    ORTHCH:  cpu time      0.3305: real time      0.3324
     LOOP+:  cpu time     12.1821: real time     12.3070


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.4960: real time      3.5174
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6265: real time      3.6489

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1857264E+00  (-0.3482839E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1278873 magnetization 

  free energy =  -0.180155819138E+04  energy without entropy=  -0.180155776542E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0620
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      1.1861: real time      1.1947
    ORTHCH:  cpu time      0.1497: real time      0.1508
       DOS:  cpu time      0.0093: real time      0.0093
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8464: real time      1.8616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2771181E-02  (-0.2849545E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1290889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.180156096256E+04  energy without entropy=  -0.180156054123E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.2786: real time      1.2880
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9009: real time      1.9139

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) :-0.2615292E-03  (-0.2923887E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1293860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9883
  0.9883  0.9883

  free energy =  -0.180156122409E+04  energy without entropy=  -0.180156080368E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.0693: real time      1.0763
    ORTHCH:  cpu time      0.1442: real time      0.1449
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6327: real time      1.6432

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.4343238E-04  (-0.6241705E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1293860 magnetization 

  free energy =  -0.180156126752E+04  energy without entropy=  -0.180156087027E+04


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




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


    CHARGE:  cpu time      0.0543: real time      0.0545
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6726: real time      0.6767
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.56126752 eV

  energy  without entropy=    -1801.56087027  energy(sigma->0) =    -1801.56106890
 
 d Force =-0.1821305E+00[-0.216E+00,-0.148E+00]  d Energy =-0.1827053E+00 0.575E-03
 d Force =-0.1764956E+01[-0.201E+01,-0.152E+01]  d Ewald  =-0.1765385E+01 0.429E-03


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


    POTLOK:  cpu time      0.0757: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.229723    1.117932
  FORCE total and by dimension   19.363145   10.394112
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.561268  see above
  kinetic energy EKIN   =        12.406729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154538 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.944
    WAVPRE:  cpu time      0.3353: real time      0.3860
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135777.51 KBytes
  max/ min on nodes  :       6977.78       4310.14

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     10.7376: real time     10.8625


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0586
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.5684: real time      3.5907
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.6982: real time      3.7214

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1717798E+00  (-0.2230502E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1368572 magnetization 

  free energy =  -0.180138944426E+04  energy without entropy=  -0.180138749716E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0933
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      1.2695: real time      1.2800
    ORTHCH:  cpu time      0.1353: real time      0.1359
       DOS:  cpu time      0.0240: real time      0.0241
    CHARGE:  cpu time      0.0687: real time      0.0690
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9477: real time      1.9622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2471155E-02  (-0.2526754E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1373574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.180139191542E+04  energy without entropy=  -0.180139029048E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3515: real time      0.3538
  RMM-DIIS:  cpu time      1.3609: real time      1.3706
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9837: real time      1.9971

 eigenvalue-minimisations  :  1701
 total energy-change (2. order) :-0.3258271E-03  (-0.3514384E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1379165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  0.7910  0.7910

  free energy =  -0.180139224125E+04  energy without entropy=  -0.180139045364E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3529: real time      0.3551
  RMM-DIIS:  cpu time      0.9957: real time      1.0024
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5594: real time      1.5696

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.4690543E-04  (-0.5936037E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1379165 magnetization 

  free energy =  -0.180139228815E+04  energy without entropy=  -0.180139069327E+04


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




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


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6750: real time      0.6792
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.39228815 eV

  energy  without entropy=    -1801.39069327  energy(sigma->0) =    -1801.39149071
 
 d Force =-0.1685502E+00[-0.202E+00,-0.135E+00]  d Energy =-0.1689794E+00 0.429E-03
 d Force =-0.1882910E+01[-0.213E+01,-0.164E+01]  d Ewald  =-0.1883432E+01 0.522E-03


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


    POTLOK:  cpu time      0.0795: real time      0.0799


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.660141    1.082520
  FORCE total and by dimension   18.749804   10.044477
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.392288  see above
  kinetic energy EKIN   =        12.237693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154595 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.952
    WAVPRE:  cpu time      0.3337: real time      0.3793
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135778.82 KBytes
  max/ min on nodes  :       6977.86       4309.80

    ORTHCH:  cpu time      0.3350: real time      0.3416
     LOOP+:  cpu time     10.8869: real time     11.0091


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8102: real time      3.8335
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9390: real time      3.9632

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1609056E+00  (-0.2285426E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1446427 magnetization 

  free energy =  -0.180123133560E+04  energy without entropy=  -0.180122732086E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.1798: real time      1.1945
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0820: real time      0.0824
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8277: real time      1.8461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090533E-02  (-0.2130169E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1451934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.180123342613E+04  energy without entropy=  -0.180122964090E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4140: real time      0.4164
  RMM-DIIS:  cpu time      1.3132: real time      1.3226
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9985: real time      2.0120

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.2825507E-03  (-0.2910649E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1455263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  0.8324  0.8324

  free energy =  -0.180123370869E+04  energy without entropy=  -0.180122978870E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      0.9752: real time      0.9825
    ORTHCH:  cpu time      0.1391: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5366: real time      1.5471

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.4890234E-04  (-0.5455873E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1455263 magnetization 

  free energy =  -0.180123375759E+04  energy without entropy=  -0.180123017878E+04


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




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


    CHARGE:  cpu time      0.0556: real time      0.0560
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.7431: real time      0.7474
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.23375759 eV

  energy  without entropy=    -1801.23017878  energy(sigma->0) =    -1801.23196818
 
 d Force =-0.1581361E+00[-0.191E+00,-0.125E+00]  d Energy =-0.1585306E+00 0.394E-03
 d Force =-0.2021113E+01[-0.227E+01,-0.178E+01]  d Ewald  =-0.2021692E+01 0.579E-03


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


    POTLOK:  cpu time      0.0767: real time      0.0770


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.002290    1.047061
  FORCE total and by dimension   18.135633    9.618688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.233758  see above
  kinetic energy EKIN   =        12.079155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154603 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.961
    WAVPRE:  cpu time      0.3518: real time      0.3599
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135780.59 KBytes
  max/ min on nodes  :       6978.93       4309.48

    ORTHCH:  cpu time      0.3387: real time      0.3410
     LOOP+:  cpu time     11.1017: real time     11.1894


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.6542: real time      3.6774
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.7852: real time      3.8093

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1521560E+00  (-0.1728017E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1508447 magnetization 

  free energy =  -0.180108155269E+04  energy without entropy=  -0.180107600685E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.2238: real time      1.2361
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8466: real time      1.8625

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890761E-02  (-0.1900594E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1534118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616

  free energy =  -0.180108344345E+04  energy without entropy=  -0.180107612120E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.3117: real time      1.3214
    ORTHCH:  cpu time      0.1390: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9313: real time      1.9446

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.2114764E-03  (-0.2656158E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1513295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4160
  0.4964  0.3356

  free energy =  -0.180108365493E+04  energy without entropy=  -0.180107842573E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0905
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      0.9688: real time      0.9755
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5570: real time      1.5672

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.1132675E-04  (-0.5204436E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1513295 magnetization 

  free energy =  -0.180108366625E+04  energy without entropy=  -0.180107757443E+04


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




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


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6744: real time      0.6784
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08366625 eV

  energy  without entropy=    -1801.07757443  energy(sigma->0) =    -1801.08062034
 
 d Force =-0.1497251E+00[-0.182E+00,-0.117E+00]  d Energy =-0.1500913E+00 0.366E-03
 d Force =-0.2170062E+01[-0.241E+01,-0.193E+01]  d Ewald  =-0.2170662E+01 0.600E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0761


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.287364    1.013312
  FORCE total and by dimension   17.551085    9.137855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.083666  see above
  kinetic energy EKIN   =        11.929112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154554 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.3329: real time      0.3860
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135780.00 KBytes
  max/ min on nodes  :       6980.53       4310.16

    ORTHCH:  cpu time      0.3421: real time      0.3442
     LOOP+:  cpu time     10.8185: real time     10.9453


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7788: real time      3.8031
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9094: real time      3.9347

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1448626E+00  (-0.1617406E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1570011 magnetization 

  free energy =  -0.180093879228E+04  energy without entropy=  -0.180093162393E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.1957: real time      1.2052
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1670698E-02  (-0.1552870E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1609962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3769
  0.3769

  free energy =  -0.180094046298E+04  energy without entropy=  -0.180092963884E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.2803: real time      1.2894
    ORTHCH:  cpu time      0.1396: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8998: real time      1.9125

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.4715677E-04  (-0.2140449E-03)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1571843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3523
  0.4689  0.2358

  free energy =  -0.180094051014E+04  energy without entropy=  -0.180093327196E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3492: real time      0.3518
  RMM-DIIS:  cpu time      0.9296: real time      0.9599
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4917: real time      1.5258

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.1408526E-04  (-0.4133382E-04)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1571843 magnetization 

  free energy =  -0.180094052422E+04  energy without entropy=  -0.180093256822E+04


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




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


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6848
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94052422 eV

  energy  without entropy=    -1800.93256822  energy(sigma->0) =    -1800.93654622
 
 d Force =-0.1427738E+00[-0.175E+00,-0.111E+00]  d Energy =-0.1431420E+00 0.368E-03
 d Force =-0.2321462E+01[-0.255E+01,-0.209E+01]  d Ewald  =-0.2322056E+01 0.594E-03


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


    POTLOK:  cpu time      0.0770: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.541586    0.982731
  FORCE total and by dimension   17.021406    8.620658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.940524  see above
  kinetic energy EKIN   =        11.786102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154422 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.184
 mean temperature <T/S>/<1/S>  :   325.184

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.979
    WAVPRE:  cpu time      0.3525: real time      0.3659
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135781.45 KBytes
  max/ min on nodes  :       6980.35       4312.18

    ORTHCH:  cpu time      0.3382: real time      0.3407
     LOOP+:  cpu time     10.8495: real time     10.9627


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9041: real time      3.9289
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0342: real time      4.0599

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1382091E+00  (-0.1501326E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1629266 magnetization 

  free energy =  -0.180080230099E+04  energy without entropy=  -0.180079255861E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      1.1916: real time      1.2023
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8064: real time      1.8207

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1377025E-02  (-0.1405901E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1644997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5619
  0.5619

  free energy =  -0.180080367802E+04  energy without entropy=  -0.180079239799E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3510: real time      0.3535
  RMM-DIIS:  cpu time      1.3217: real time      1.3311
    ORTHCH:  cpu time      0.1361: real time      0.1368
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9435: real time      1.9569

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.2015963E-03  (-0.2080525E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1615241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  0.6051  0.2364

  free energy =  -0.180080387961E+04  energy without entropy=  -0.180079537178E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      0.8913: real time      0.8976
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4619

 eigenvalue-minimisations  :  1068
 total energy-change (2. order) : 0.3108659E-04  (-0.3960273E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1615241 magnetization 

  free energy =  -0.180080384853E+04  energy without entropy=  -0.180079379403E+04


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




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


    CHARGE:  cpu time      0.0547: real time      0.0551
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6766: real time      0.6811
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80384853 eV

  energy  without entropy=    -1800.79379403  energy(sigma->0) =    -1800.79882128
 
 d Force =-0.1362938E+00[-0.168E+00,-0.105E+00]  d Energy =-0.1366757E+00 0.382E-03
 d Force =-0.2469014E+01[-0.269E+01,-0.225E+01]  d Ewald  =-0.2469570E+01 0.556E-03


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


    POTLOK:  cpu time      0.0783: real time      0.0789


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.781523    0.955327
  FORCE total and by dimension   16.546748    8.075885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.803849  see above
  kinetic energy EKIN   =        11.649627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154222 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
    WAVPRE:  cpu time      0.4006: real time      0.4077
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135782.74 KBytes
  max/ min on nodes  :       6980.23       4312.11

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     11.0075: real time     11.1062


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8309: real time      3.8552
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9609: real time      3.9861

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1315053E+00  (-0.1571978E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1671359 magnetization 

  free energy =  -0.180067237435E+04  energy without entropy=  -0.180066117398E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3479: real time      0.3503
  RMM-DIIS:  cpu time      1.1883: real time      1.1965
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8273: real time      1.8393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361452E-02  (-0.1343647E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1689946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4286
  0.4286

  free energy =  -0.180067373580E+04  energy without entropy=  -0.180066055702E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.2819: real time      1.2909
    ORTHCH:  cpu time      0.1375: real time      0.1383
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9019: real time      1.9147

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.1815250E-03  (-0.2023414E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1659007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3348
  0.4702  0.1995

  free energy =  -0.180067391732E+04  energy without entropy=  -0.180066348066E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.3550: real time      0.3573
  RMM-DIIS:  cpu time      0.9003: real time      0.9067
    ORTHCH:  cpu time      0.1353: real time      0.1360
       DOS:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.4668: real time      1.4766

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.3272726E-05  (-0.3662509E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.1659007 magnetization 

  free energy =  -0.180067392060E+04  energy without entropy=  -0.180066240431E+04


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




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


    CHARGE:  cpu time      0.0697: real time      0.0700
    FORLOC:  cpu time      0.0515: real time      0.0516
    FORNL :  cpu time      0.7404: real time      0.7479
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67392060 eV

  energy  without entropy=    -1800.66240431  energy(sigma->0) =    -1800.66816245
 
 d Force =-0.1296686E+00[-0.160E+00,-0.991E-01]  d Energy =-0.1299279E+00 0.259E-03
 d Force =-0.2608016E+01[-0.282E+01,-0.239E+01]  d Ewald  =-0.2608515E+01 0.499E-03


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


    POTLOK:  cpu time      0.0763: real time      0.0766


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.028508    0.931891
  FORCE total and by dimension   16.140817    7.521220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.673921  see above
  kinetic energy EKIN   =        11.519826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154095 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
    WAVPRE:  cpu time      0.3344: real time      0.3739
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135789.07 KBytes
  max/ min on nodes  :       6981.11       4311.55

    ORTHCH:  cpu time      0.3423: real time      0.3442
     LOOP+:  cpu time     10.9504: real time     11.0648


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.6082: real time      3.6309
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.7398: real time      3.7634

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1244173E+00  (-0.1860327E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1703790 magnetization 

  free energy =  -0.180054950005E+04  energy without entropy=  -0.180053689448E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.2083: real time      1.2194
    ORTHCH:  cpu time      0.1347: real time      0.1484
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0558: real time      0.0596
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1320059E-02  (-0.1316434E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1718465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3488
  0.3488

  free energy =  -0.180055082011E+04  energy without entropy=  -0.180053665058E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4264: real time      0.4288
  RMM-DIIS:  cpu time      1.2798: real time      1.2891
    ORTHCH:  cpu time      0.1384: real time      0.1392
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9754: real time      1.9886

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.1635081E-03  (-0.2109760E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1691315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2391
  0.3315  0.1467

  free energy =  -0.180055098362E+04  energy without entropy=  -0.180053927081E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      0.8916: real time      0.8980
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.4500: real time      1.4599

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.4214926E-05  (-0.3667711E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1691315 magnetization 

  free energy =  -0.180055098784E+04  energy without entropy=  -0.180053836904E+04


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




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


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6737: real time      0.6777
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.55098784 eV

  energy  without entropy=    -1800.53836904  energy(sigma->0) =    -1800.54467844
 
 d Force =-0.1228065E+00[-0.153E+00,-0.928E-01]  d Energy =-0.1229328E+00 0.126E-03
 d Force =-0.2735268E+01[-0.294E+01,-0.253E+01]  d Ewald  =-0.2735694E+01 0.426E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0902


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.293906    0.912188
  FORCE total and by dimension   15.799559    6.964212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.550988  see above
  kinetic energy EKIN   =        11.396916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154072 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
    WAVPRE:  cpu time      0.3332: real time      0.3781
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135798.16 KBytes
  max/ min on nodes  :       6982.41       4311.83

    ORTHCH:  cpu time      0.3903: real time      0.3927
     LOOP+:  cpu time     10.7340: real time     10.8827


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9254: real time      3.9505
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0593: real time      4.0854

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1169349E+00  (-0.1720615E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1730357 magnetization 

  free energy =  -0.180043404875E+04  energy without entropy=  -0.180042081966E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0626
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3512: real time      0.3537
  RMM-DIIS:  cpu time      1.1865: real time      1.1951
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8071: real time      1.8229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1178337E-02  (-0.1146685E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1761470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2639
  0.2639

  free energy =  -0.180043522709E+04  energy without entropy=  -0.180041874089E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.2440: real time      1.2533
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8647: real time      1.8777

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.7012082E-04  (-0.1834918E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1718859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1994
  0.2795  0.1192

  free energy =  -0.180043529721E+04  energy without entropy=  -0.180042247090E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      0.8805: real time      0.8866
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4521

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.4303263E-05  (-0.3277501E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1718859 magnetization 

  free energy =  -0.180043530151E+04  energy without entropy=  -0.180042168509E+04


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




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


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6827
    FORCOR:  cpu time      0.1128: real time      0.1131
    FORHAR:  cpu time      0.0742: real time      0.0744
    MIXING:  cpu time      0.0043: real time      0.0043
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43530151 eV

  energy  without entropy=    -1800.42168509  energy(sigma->0) =    -1800.42849330
 
 d Force =-0.1154292E+00[-0.145E+00,-0.862E-01]  d Energy =-0.1156863E+00 0.257E-03
 d Force =-0.2848993E+01[-0.305E+01,-0.265E+01]  d Ewald  =-0.2849334E+01 0.341E-03


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


    POTLOK:  cpu time      0.0774: real time      0.0778


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.590164    0.895618
  FORCE total and by dimension   15.512564    6.407317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.435302  see above
  kinetic energy EKIN   =        11.281389
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153912 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
    WAVPRE:  cpu time      0.3376: real time      0.3755
    FEWALD:  cpu time      0.0069: real time      0.0085

 real space projection operators:
  total allocation   :     135797.28 KBytes
  max/ min on nodes  :       6982.28       4312.48

    ORTHCH:  cpu time      0.3368: real time      0.3406
     LOOP+:  cpu time     10.9178: real time     11.0344


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7501: real time      3.7749
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8806: real time      3.9064

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1092342E+00  (-0.1496825E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1750393 magnetization 

  free energy =  -0.180032606299E+04  energy without entropy=  -0.180031165852E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0847
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.1967: real time      1.2097
    ORTHCH:  cpu time      0.1418: real time      0.1426
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8427: real time      1.8595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1118256E-02  (-0.1241477E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1759464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4158
  0.4158

  free energy =  -0.180032718125E+04  energy without entropy=  -0.180031159764E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3548: real time      0.3570
  RMM-DIIS:  cpu time      1.4103: real time      1.4206
    ORTHCH:  cpu time      0.1403: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0505

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.1636693E-03  (-0.2356342E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1727400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2948
  0.4052  0.1844

  free energy =  -0.180032734492E+04  energy without entropy=  -0.180031465855E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      0.8875: real time      0.8939
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.4485: real time      1.4581

 eigenvalue-minimisations  :  1058
 total energy-change (2. order) : 0.3987260E-04  (-0.3979346E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1727400 magnetization 

  free energy =  -0.180032730505E+04  energy without entropy=  -0.180031274636E+04


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




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


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6766: real time      0.6808
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32730505 eV

  energy  without entropy=    -1800.31274636  energy(sigma->0) =    -1800.32002570
 
 d Force =-0.1079436E+00[-0.137E+00,-0.788E-01]  d Energy =-0.1079965E+00 0.529E-04
 d Force =-0.2948993E+01[-0.314E+01,-0.276E+01]  d Ewald  =-0.2949245E+01 0.251E-03


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


    POTLOK:  cpu time      0.0772: real time      0.0776


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.918796    0.881993
  FORCE total and by dimension   15.276569    5.856408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.327305  see above
  kinetic energy EKIN   =        11.173350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153955 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
    WAVPRE:  cpu time      0.3505: real time      0.3887
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135801.48 KBytes
  max/ min on nodes  :       6982.32       4313.70

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     10.9256: real time     11.0409


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0120
     EDDAV:  cpu time      3.9410: real time      3.9872
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0693: real time      4.1165

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1020212E+00  (-0.1509312E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1769435 magnetization 

  free energy =  -0.180022532368E+04  energy without entropy=  -0.180021039148E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.1888: real time      1.1973
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1029501E-02  (-0.1176974E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1767384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  0.5995

  free energy =  -0.180022635318E+04  energy without entropy=  -0.180021156542E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.3001: real time      1.3100
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0731: real time      0.0738
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9397: real time      1.9537

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) :-0.1526886E-03  (-0.2230552E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1776626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4276
  0.5899  0.2652

  free energy =  -0.180022650587E+04  energy without entropy=  -0.180021042424E+04


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3843: real time      0.3878
  RMM-DIIS:  cpu time      0.8947: real time      0.9011
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4903: real time      1.5014

 eigenvalue-minimisations  :  1077
 total energy-change (2. order) :-0.1224354E-04  (-0.3855728E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1776626 magnetization 

  free energy =  -0.180022651811E+04  energy without entropy=  -0.180021215900E+04


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




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


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6817
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22651811 eV

  energy  without entropy=    -1800.21215900  energy(sigma->0) =    -1800.21933856
 
 d Force =-0.1007764E+00[-0.130E+00,-0.720E-01]  d Energy =-0.1007869E+00 0.105E-04
 d Force =-0.3034992E+01[-0.322E+01,-0.285E+01]  d Ewald  =-0.3035149E+01 0.157E-03


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


    POTLOK:  cpu time      0.0762: real time      0.0766


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.280408    0.871271
  FORCE total and by dimension   15.090855    5.305879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.226518  see above
  kinetic energy EKIN   =        11.072478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154040 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.3293: real time      0.3849
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135805.86 KBytes
  max/ min on nodes  :       6981.38       4314.39

    ORTHCH:  cpu time      0.3349: real time      0.3412
     LOOP+:  cpu time     11.0044: real time     11.1610


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0469: real time      4.0751
       DOS:  cpu time      0.0086: real time      0.0087
    CHARGE:  cpu time      0.0818: real time      0.0824
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.2102: real time      4.2397

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.9542890E-01  (-0.1173418E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1781319 magnetization 

  free energy =  -0.180013107697E+04  energy without entropy=  -0.180011563203E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0627
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.1921: real time      1.2005
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9409830E-03  (-0.1075572E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1755672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5961
  0.5961

  free energy =  -0.180013201795E+04  energy without entropy=  -0.180011851658E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.3129: real time      1.3224
    ORTHCH:  cpu time      0.1365: real time      0.1371
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9330: real time      1.9461

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) :-0.2220469E-03  (-0.1965747E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1803119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4474
  0.7057  0.1890

  free energy =  -0.180013224000E+04  energy without entropy=  -0.180011439159E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      0.8872: real time      0.8934
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5040: real time      1.5139

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1113047E-03  (-0.3617655E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1768104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4637
  0.6109  0.6109  0.1692

  free energy =  -0.180013212869E+04  energy without entropy=  -0.180011748391E+04


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




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0913
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      0.7785: real time      0.7841
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3687: real time      1.3777

 eigenvalue-minimisations  :   930
 total energy-change (2. order) :-0.3076122E-05  (-0.9699206E-05)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1768104 magnetization 

  free energy =  -0.180013213177E+04  energy without entropy=  -0.180011716064E+04


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




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


    CHARGE:  cpu time      0.0566: real time      0.0618
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.6761: real time      0.6802
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13213177 eV

  energy  without entropy=    -1800.11716064  energy(sigma->0) =    -1800.12464620
 
 d Force =-0.9439412E-01[-0.124E+00,-0.653E-01]  d Energy =-0.9438635E-01-0.777E-05
 d Force =-0.3108085E+01[-0.328E+01,-0.293E+01]  d Ewald  =-0.3108150E+01 0.654E-04


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


    POTLOK:  cpu time      0.0772: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.778719    0.862334
  FORCE total and by dimension   14.936055    4.761879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132132  see above
  kinetic energy EKIN   =        10.977969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154162 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
    WAVPRE:  cpu time      0.3361: real time      0.3705
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135806.34 KBytes
  max/ min on nodes  :       6982.63       4313.34

    ORTHCH:  cpu time      0.3414: real time      0.3433
     LOOP+:  cpu time     12.5328: real time     12.6585


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9022: real time      3.9272
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0323: real time      4.0582

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9048275E-01  (-0.1032127E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1781124 magnetization 

  free energy =  -0.180004164594E+04  energy without entropy=  -0.180002711878E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0980
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3467: real time      0.3490
  RMM-DIIS:  cpu time      1.1973: real time      1.2056
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8520: real time      1.8640

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8571080E-03  (-0.9039273E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1797775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.180004250305E+04  energy without entropy=  -0.180002650151E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.2639: real time      1.2730
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8834: real time      1.8963

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.2390371E-03  (-0.1765247E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1754692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4740
  0.7573  0.1908

  free energy =  -0.180004274209E+04  energy without entropy=  -0.180003020336E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4868: real time      0.4960
  RMM-DIIS:  cpu time      0.9990: real time      1.0161
    ORTHCH:  cpu time      0.1583: real time      0.1590
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.7188: real time      1.7463

 eigenvalue-minimisations  :  1003
 total energy-change (2. order) : 0.8403857E-04  (-0.2883212E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1754692 magnetization 

  free energy =  -0.180004265805E+04  energy without entropy=  -0.180002777538E+04


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




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


    CHARGE:  cpu time      0.0770: real time      0.0805
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6821: real time      0.6881
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04265805 eV

  energy  without entropy=    -1800.02777538  energy(sigma->0) =    -1800.03521672
 
 d Force =-0.8951173E-01[-0.119E+00,-0.601E-01]  d Energy =-0.8947372E-01-0.380E-04
 d Force =-0.3169137E+01[-0.334E+01,-0.300E+01]  d Ewald  =-0.3169112E+01-0.250E-04


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


    POTLOK:  cpu time      0.0797: real time      0.0800


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.909681    0.855941
  FORCE total and by dimension   14.825327    4.225709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.042658  see above
  kinetic energy EKIN   =        10.888337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154321 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
    WAVPRE:  cpu time      0.3368: real time      0.3719
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135810.10 KBytes
  max/ min on nodes  :       6983.27       4314.18

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.2205: real time     11.3512


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8920: real time      3.9271
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0261: real time      4.0620

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8775841E-01  (-0.1350039E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1784922 magnetization 

  free energy =  -0.179995498368E+04  energy without entropy=  -0.179994072837E+04


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3455: real time      0.3478
  RMM-DIIS:  cpu time      1.1941: real time      1.2024
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8090: real time      1.8211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9416901E-03  (-0.9761126E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1779066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5358
  0.5358

  free energy =  -0.179995592537E+04  energy without entropy=  -0.179994178380E+04


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.2721: real time      1.2811
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8926: real time      1.9058

 eigenvalue-minimisations  :  1556
 total energy-change (2. order) :-0.1529089E-03  (-0.1614587E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1780973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  0.7996  0.7996

  free energy =  -0.179995607828E+04  energy without entropy=  -0.179994176962E+04


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0634
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3437: real time      0.3458
  RMM-DIIS:  cpu time      0.8471: real time      0.8531
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4020: real time      1.4144

 eigenvalue-minimisations  :  1003
 total energy-change (2. order) :-0.2251133E-04  (-0.2598897E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1780973 magnetization 

  free energy =  -0.179995610079E+04  energy without entropy=  -0.179994255349E+04


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




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


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6777: real time      0.6819
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95610079 eV

  energy  without entropy=    -1799.94255349  energy(sigma->0) =    -1799.94932714
 
 d Force =-0.8663465E-01[-0.117E+00,-0.565E-01]  d Energy =-0.8655726E-01-0.774E-04
 d Force =-0.3218589E+01[-0.338E+01,-0.305E+01]  d Ewald  =-0.3218469E+01-0.120E-03


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


    POTLOK:  cpu time      0.0777: real time      0.0781


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.090013    0.853086
  FORCE total and by dimension   14.775880    4.050186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.956101  see above
  kinetic energy EKIN   =        10.801600
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154501 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.981
    WAVPRE:  cpu time      0.3503: real time      0.3578
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135811.95 KBytes
  max/ min on nodes  :       6984.05       4314.05

    ORTHCH:  cpu time      0.3417: real time      0.3438
     LOOP+:  cpu time     10.8510: real time     10.9450


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.3123: real time      4.3382
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.4428: real time      4.4697

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8713411E-01  (-0.8653565E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1781549 magnetization 

  free energy =  -0.179986894416E+04  energy without entropy=  -0.179985514022E+04


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.1880: real time      1.1964
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8077: real time      1.8199

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1004501E-02  (-0.9002649E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1753380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2823
  0.2823

  free energy =  -0.179986994866E+04  energy without entropy=  -0.179985951284E+04


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3444: real time      0.3466
  RMM-DIIS:  cpu time      1.2639: real time      1.2727
    ORTHCH:  cpu time      0.1420: real time      0.1426
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8828: real time      1.8953

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) : 0.1998511E-04  (-0.1619475E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1791690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2912
  0.3711  0.2112

  free energy =  -0.179986992868E+04  energy without entropy=  -0.179985591081E+04


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0878
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3592: real time      0.3616
  RMM-DIIS:  cpu time      0.9073: real time      0.9133
    ORTHCH:  cpu time      0.1693: real time      0.1700
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.5382: real time      1.5479

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.4595699E-05  (-0.2479559E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1791690 magnetization 

  free energy =  -0.179986993328E+04  energy without entropy=  -0.179985682008E+04


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




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


    CHARGE:  cpu time      0.0583: real time      0.0587
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7012: real time      0.7059
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86993328 eV

  energy  without entropy=    -1799.85682008  energy(sigma->0) =    -1799.86337668
 
 d Force =-0.8624939E-01[-0.117E+00,-0.552E-01]  d Energy =-0.8616751E-01-0.819E-04
 d Force =-0.3257581E+01[-0.342E+01,-0.310E+01]  d Ewald  =-0.3257388E+01-0.194E-03


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


    POTLOK:  cpu time      0.0772: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.294090    0.852563
  FORCE total and by dimension   14.766817    4.120899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.869933  see above
  kinetic energy EKIN   =        10.715238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154695 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.434
 mean temperature <T/S>/<1/S>  :   288.434

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.974
    WAVPRE:  cpu time      0.3472: real time      0.3838
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135810.05 KBytes
  max/ min on nodes  :       6984.02       4314.20

    ORTHCH:  cpu time      0.3402: real time      0.3422
     LOOP+:  cpu time     11.4126: real time     11.5230


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8652: real time      3.8906
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9949: real time      4.0213

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8972663E-01  (-0.1052073E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1781042 magnetization 

  free energy =  -0.179978020204E+04  energy without entropy=  -0.179976892828E+04


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      1.2235: real time      1.2349
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8430: real time      1.8581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1034530E-02  (-0.9800351E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1803382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2572
  0.2572

  free energy =  -0.179978123658E+04  energy without entropy=  -0.179976690031E+04


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.4691: real time      0.4716
  RMM-DIIS:  cpu time      1.4174: real time      1.4275
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1595: real time      2.1736

 eigenvalue-minimisations  :  1564
 total energy-change (2. order) :-0.2728512E-04  (-0.1651101E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1766584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2506
  0.2506  0.2506

  free energy =  -0.179978126386E+04  energy without entropy=  -0.179977019939E+04


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      0.8451: real time      0.8510
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4079: real time      1.4179

 eigenvalue-minimisations  :  1005
 total energy-change (2. order) :-0.4704882E-05  (-0.2703328E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1766584 magnetization 

  free energy =  -0.179978126857E+04  energy without entropy=  -0.179976939215E+04


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




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


    CHARGE:  cpu time      0.0583: real time      0.0585
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.7173: real time      0.7243
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78126857 eV

  energy  without entropy=    -1799.76939215  energy(sigma->0) =    -1799.77533036
 
 d Force =-0.8883971E-01[-0.121E+00,-0.566E-01]  d Energy =-0.8866471E-01-0.175E-03
 d Force =-0.3286303E+01[-0.344E+01,-0.313E+01]  d Ewald  =-0.3286031E+01-0.272E-03


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


    POTLOK:  cpu time      0.0764: real time      0.0779


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.563682    0.855919
  FORCE total and by dimension   14.824958    4.327686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.781269  see above
  kinetic energy EKIN   =        10.626310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154958 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.3448: real time      0.3593
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135812.62 KBytes
  max/ min on nodes  :       6985.26       4316.10

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.1587: real time     11.2556


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8333: real time      3.8573
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9667: real time      3.9915

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.9541676E-01  (-0.1039649E-02)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1767138 magnetization 

  free energy =  -0.179968584710E+04  energy without entropy=  -0.179967527835E+04


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.1947: real time      1.2030
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9640121E-03  (-0.1049227E-02)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1758831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4230
  0.4230

  free energy =  -0.179968681111E+04  energy without entropy=  -0.179967855504E+04


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.3099: real time      1.3200
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9338: real time      1.9476

 eigenvalue-minimisations  :  1622
 total energy-change (2. order) :-0.9233936E-04  (-0.2002246E-03)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1794863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3438
  0.4576  0.2300

  free energy =  -0.179968690345E+04  energy without entropy=  -0.179967537006E+04


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0621
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3467: real time      0.3492
  RMM-DIIS:  cpu time      0.8580: real time      0.8641
    ORTHCH:  cpu time      0.1622: real time      0.1629
       DOS:  cpu time      0.0077: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time      1.4457: real time      1.4575

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) : 0.3559284E-04  (-0.3158827E-04)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1794863 magnetization 

  free energy =  -0.179968686786E+04  energy without entropy=  -0.179967690499E+04


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




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


    CHARGE:  cpu time      0.0623: real time      0.0626
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7031: real time      0.7073
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68686786 eV

  energy  without entropy=    -1799.67690499  energy(sigma->0) =    -1799.68188643
 
 d Force =-0.9466903E-01[-0.128E+00,-0.611E-01]  d Energy =-0.9440071E-01-0.268E-03
 d Force =-0.3304691E+01[-0.346E+01,-0.315E+01]  d Ewald  =-0.3304355E+01-0.337E-03


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


    POTLOK:  cpu time      0.0792: real time      0.0795


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.907253    0.863760
  FORCE total and by dimension   14.960758    4.633982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.686868  see above
  kinetic energy EKIN   =        10.531586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155282 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.3514: real time      0.3598
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135816.77 KBytes
  max/ min on nodes  :       6985.33       4316.53

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     10.9109: real time     10.9941


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9030: real time      3.9283
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0376: real time      4.0638

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1044408E+00  (-0.1323894E-02)
 number of electron    1199.9999814 magnetization 
 augmentation part      -32.1786214 magnetization 

  free energy =  -0.179958246263E+04  energy without entropy=  -0.179957440197E+04


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3566: real time      0.3587
  RMM-DIIS:  cpu time      1.2451: real time      1.2539
    ORTHCH:  cpu time      0.1336: real time      0.1343
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8994: real time      1.9118

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8584382E-03  (-0.1105332E-02)
 number of electron    1199.9999814 magnetization 
 augmentation part      -32.1765851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757

  free energy =  -0.179958332106E+04  energy without entropy=  -0.179957600342E+04


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3902: real time      0.3932
  RMM-DIIS:  cpu time      1.3204: real time      1.3295
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9808: real time      1.9945

 eigenvalue-minimisations  :  1589
 total energy-change (2. order) :-0.1394711E-03  (-0.1778814E-03)
 number of electron    1199.9999814 magnetization 
 augmentation part      -32.1780454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4833
  0.5115  0.4551

  free energy =  -0.179958346054E+04  energy without entropy=  -0.179957498441E+04


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3529: real time      0.3550
  RMM-DIIS:  cpu time      0.8501: real time      0.8562
    ORTHCH:  cpu time      0.1365: real time      0.1412
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4117: real time      1.4252

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) :-0.1008355E-04  (-0.2814485E-04)
 number of electron    1199.9999814 magnetization 
 augmentation part      -32.1780454 magnetization 

  free energy =  -0.179958347062E+04  energy without entropy=  -0.179957581443E+04


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




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


    CHARGE:  cpu time      0.0724: real time      0.0727
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6784: real time      0.6827
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58347062 eV

  energy  without entropy=    -1799.57581443  energy(sigma->0) =    -1799.57964253
 
 d Force =-0.1036792E+00[-0.139E+00,-0.687E-01]  d Energy =-0.1033972E+00-0.282E-03
 d Force =-0.3312480E+01[-0.347E+01,-0.316E+01]  d Ewald  =-0.3312081E+01-0.399E-03


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


    POTLOK:  cpu time      0.0775: real time      0.0779


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.332251    0.876506
  FORCE total and by dimension   15.181534    5.021434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.583471  see above
  kinetic energy EKIN   =        10.427897
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155574 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.952 BETA=-0.957
    WAVPRE:  cpu time      0.3284: real time      0.3860
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135813.94 KBytes
  max/ min on nodes  :       6987.50       4316.08

    ORTHCH:  cpu time      0.3395: real time      0.3413
     LOOP+:  cpu time     11.0448: real time     11.1803


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      4.0445: real time      4.0703
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1758: real time      4.2025

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1167094E+00  (-0.1111959E-02)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1762775 magnetization 

  free energy =  -0.179946675112E+04  energy without entropy=  -0.179946107749E+04


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3536: real time      0.3559
  RMM-DIIS:  cpu time      1.1936: real time      1.2015
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8209: real time      1.8327

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8377328E-03  (-0.1101188E-02)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1770992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265

  free energy =  -0.179946758885E+04  energy without entropy=  -0.179946224479E+04


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3536
  RMM-DIIS:  cpu time      1.3162: real time      1.3524
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9379: real time      1.9779

 eigenvalue-minimisations  :  1587
 total energy-change (2. order) :-0.1280535E-03  (-0.1713797E-03)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1774454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5729
  0.5729  0.5729

  free energy =  -0.179946771690E+04  energy without entropy=  -0.179946187286E+04


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      0.8417: real time      0.8478
    ORTHCH:  cpu time      0.1376: real time      0.1427
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4039: real time      1.4178

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.8913288E-05  (-0.2583231E-04)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1774454 magnetization 

  free energy =  -0.179946772581E+04  energy without entropy=  -0.179946244824E+04


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




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


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6753: real time      0.6793
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46772581 eV

  energy  without entropy=    -1799.46244824  energy(sigma->0) =    -1799.46508703
 
 d Force =-0.1159403E+00[-0.153E+00,-0.792E-01]  d Energy =-0.1157448E+00-0.196E-03
 d Force =-0.3309567E+01[-0.346E+01,-0.316E+01]  d Ewald  =-0.3309115E+01-0.452E-03


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


    POTLOK:  cpu time      0.0845: real time      0.0849


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.854413    0.894743
  FORCE total and by dimension   15.497409    5.504849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.467726  see above
  kinetic energy EKIN   =        10.312011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155714 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.953
    WAVPRE:  cpu time      0.3490: real time      0.3869
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135803.45 KBytes
  max/ min on nodes  :       6988.70       4315.46

    ORTHCH:  cpu time      0.3586: real time      0.3605
     LOOP+:  cpu time     11.0811: real time     11.2236


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8304: real time      3.8553
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9659: real time      3.9918

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1319489E+00  (-0.8835354E-03)
 number of electron    1199.9999819 magnetization 
 augmentation part      -32.1775472 magnetization 

  free energy =  -0.179933576802E+04  energy without entropy=  -0.179933226459E+04


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0628
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3561: real time      0.3583
  RMM-DIIS:  cpu time      1.1897: real time      1.1979
    ORTHCH:  cpu time      0.1479: real time      0.1486
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0892: real time      0.0895
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8590: real time      1.8739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8924405E-03  (-0.1143573E-02)
 number of electron    1199.9999819 magnetization 
 augmentation part      -32.1760815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  0.6700

  free energy =  -0.179933666046E+04  energy without entropy=  -0.179933422870E+04


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3698: real time      0.3720
  RMM-DIIS:  cpu time      1.3207: real time      1.3304
    ORTHCH:  cpu time      0.1402: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9614: real time      1.9751

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1639042E-03  (-0.2127992E-03)
 number of electron    1199.9999819 magnetization 
 augmentation part      -32.1773261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5486
  0.5486  0.5486

  free energy =  -0.179933682436E+04  energy without entropy=  -0.179933353844E+04


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      0.8444: real time      0.8504
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.4084: real time      1.4179

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.8355426E-05  (-0.2968616E-04)
 number of electron    1199.9999819 magnetization 
 augmentation part      -32.1773261 magnetization 

  free energy =  -0.179933683272E+04  energy without entropy=  -0.179933389212E+04


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




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


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6806: real time      0.6856
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.33683272 eV

  energy  without entropy=    -1799.33389212  energy(sigma->0) =    -1799.33536242
 
 d Force =-0.1311736E+00[-0.170E+00,-0.928E-01]  d Energy =-0.1308931E+00-0.280E-03
 d Force =-0.3294537E+01[-0.344E+01,-0.314E+01]  d Ewald  =-0.3294047E+01-0.490E-03


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


    POTLOK:  cpu time      0.0785: real time      0.0788


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.482294    0.919137
  FORCE total and by dimension   15.919920    6.094893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.336833  see above
  kinetic energy EKIN   =        10.180988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155845 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.952
    WAVPRE:  cpu time      0.3278: real time      0.3850
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135813.16 KBytes
  max/ min on nodes  :       6990.31       4314.05

    ORTHCH:  cpu time      0.3409: real time      0.3428
     LOOP+:  cpu time     10.8969: real time     11.0303


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0069: real time      4.0329
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1365: real time      4.1635

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1492597E+00  (-0.1388999E-02)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1771486 magnetization 

  free energy =  -0.179918756469E+04  energy without entropy=  -0.179918630588E+04


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3477: real time      0.3515
  RMM-DIIS:  cpu time      1.1927: real time      1.2011
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0661: real time      0.0664
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8407: real time      1.8546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9998936E-03  (-0.1164927E-02)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1773515 magnetization 

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

  free energy =  -0.179918856458E+04  energy without entropy=  -0.179918747824E+04


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0672
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3525: real time      0.3549
  RMM-DIIS:  cpu time      1.3137: real time      1.3233
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9439: real time      1.9573

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.1835868E-03  (-0.2055198E-03)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1772500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515  0.6515

  free energy =  -0.179918874817E+04  energy without entropy=  -0.179918757972E+04


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      0.8967: real time      0.9056
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4566: real time      1.4689

 eigenvalue-minimisations  :  1018
 total energy-change (2. order) :-0.1227393E-04  (-0.2910607E-04)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1772500 magnetization 

  free energy =  -0.179918876044E+04  energy without entropy=  -0.179918765072E+04


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




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


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6771: real time      0.6813
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18876044 eV

  energy  without entropy=    -1799.18765072  energy(sigma->0) =    -1799.18820558
 
 d Force =-0.1484072E+00[-0.188E+00,-0.108E+00]  d Energy =-0.1480723E+00-0.335E-03
 d Force =-0.3266827E+01[-0.341E+01,-0.312E+01]  d Ewald  =-0.3266310E+01-0.517E-03


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


    POTLOK:  cpu time      0.0770: real time      0.0853


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.223563    0.950036
  FORCE total and by dimension   16.455106    6.801984
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.188760  see above
  kinetic energy EKIN   =        10.032854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155906 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.957
    WAVPRE:  cpu time      0.3377: real time      0.3656
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135808.16 KBytes
  max/ min on nodes  :       6989.05       4313.42

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.0802: real time     11.1971


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9329: real time      3.9624
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0624: real time      4.0932

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1666796E+00  (-0.1397977E-02)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1782448 magnetization 

  free energy =  -0.179902206859E+04  energy without entropy=  -0.179902178782E+04


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.1876: real time      1.1969
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1066035E-02  (-0.1184210E-02)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1779838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.179902313463E+04  energy without entropy=  -0.179902292177E+04


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.3149: real time      1.3248
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9367: real time      1.9505

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1725533E-03  (-0.1930811E-03)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1781315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.179902330718E+04  energy without entropy=  -0.179902308278E+04


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      0.8519: real time      0.8579
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.4145: real time      1.4240

 eigenvalue-minimisations  :  1012
 total energy-change (2. order) :-0.1533524E-04  (-0.3099832E-04)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1781315 magnetization 

  free energy =  -0.179902332251E+04  energy without entropy=  -0.179902309596E+04


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




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


    CHARGE:  cpu time      0.0588: real time      0.0590
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6823: real time      0.6865
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.02332251 eV

  energy  without entropy=    -1799.02309596  energy(sigma->0) =    -1799.02320924
 
 d Force =-0.1658174E+00[-0.207E+00,-0.125E+00]  d Energy =-0.1654379E+00-0.380E-03
 d Force =-0.3224880E+01[-0.337E+01,-0.308E+01]  d Ewald  =-0.3224366E+01-0.514E-03


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


    POTLOK:  cpu time      0.0767: real time      0.0771


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.062657    0.987144
  FORCE total and by dimension   17.097829    7.610870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.023323  see above
  kinetic energy EKIN   =         9.867469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155854 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.973
    WAVPRE:  cpu time      0.3364: real time      0.3712
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135807.55 KBytes
  max/ min on nodes  :       6990.73       4315.05

    ORTHCH:  cpu time      0.3882: real time      0.3903
     LOOP+:  cpu time     10.9843: real time     11.0981


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.9960: real time      4.0220
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1261: real time      4.1530

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1817152E+00  (-0.1050220E-02)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1793973 magnetization 

  free energy =  -0.179884159196E+04  energy without entropy=  -0.179884157181E+04


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0632
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1938: real time      1.2019
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9742337E-03  (-0.1081112E-02)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1796306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6040

  free energy =  -0.179884256619E+04  energy without entropy=  -0.179884254027E+04


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.2809: real time      1.2901
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9003: real time      1.9132

 eigenvalue-minimisations  :  1619
 total energy-change (2. order) :-0.1724980E-03  (-0.1909565E-03)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1795460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  0.7306  0.7306

  free energy =  -0.179884273869E+04  energy without entropy=  -0.179884271356E+04


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      0.8326: real time      0.8386
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3939: real time      1.4033

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.2672066E-05  (-0.2655586E-04)
 number of electron    1199.9999827 magnetization 
 augmentation part      -32.1795460 magnetization 

  free energy =  -0.179884274136E+04  energy without entropy=  -0.179884271650E+04


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




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


    CHARGE:  cpu time      0.0587: real time      0.0590
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.7343: real time      0.7396
    FORCOR:  cpu time      0.1210: real time      0.1214
    FORHAR:  cpu time      0.0491: real time      0.0492
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.84274136 eV

  energy  without entropy=    -1798.84271650  energy(sigma->0) =    -1798.84272893
 
 d Force =-0.1809392E+00[-0.222E+00,-0.140E+00]  d Energy =-0.1805812E+00-0.358E-03
 d Force =-0.3167612E+01[-0.331E+01,-0.303E+01]  d Ewald  =-0.3167128E+01-0.483E-03


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


    POTLOK:  cpu time      0.0771: real time      0.0775


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.996265    1.030737
  FORCE total and by dimension   17.852893    8.515974
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.842741  see above
  kinetic energy EKIN   =         9.687161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155580 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3961: real time      0.4306
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135806.16 KBytes
  max/ min on nodes  :       6992.64       4314.60

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.0998: real time     11.2103


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9255: real time      3.9511
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0559: real time      4.0824

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1914314E+00  (-0.1271999E-02)
 number of electron    1199.9999826 magnetization 
 augmentation part      -32.1815835 magnetization 

  free energy =  -0.179865130729E+04  energy without entropy=  -0.179865130587E+04


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3470: real time      0.3491
  RMM-DIIS:  cpu time      1.2230: real time      1.2316
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8743: real time      1.8866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1009028E-02  (-0.1134870E-02)
 number of electron    1199.9999826 magnetization 
 augmentation part      -32.1814034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.179865231632E+04  energy without entropy=  -0.179865231489E+04


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4234: real time      0.4257
  RMM-DIIS:  cpu time      1.2726: real time      1.2842
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9660: real time      1.9814

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1546786E-03  (-0.1754395E-03)
 number of electron    1199.9999826 magnetization 
 augmentation part      -32.1813263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8504
  0.8504  0.8504

  free energy =  -0.179865247100E+04  energy without entropy=  -0.179865246946E+04


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      0.8452: real time      0.8512
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4052: real time      1.4145

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6328235E-05  (-0.2821920E-04)
 number of electron    1199.9999826 magnetization 
 augmentation part      -32.1813263 magnetization 

  free energy =  -0.179865247732E+04  energy without entropy=  -0.179865247569E+04


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




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


    CHARGE:  cpu time      0.0597: real time      0.0607
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6817: real time      0.6858
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65247732 eV

  energy  without entropy=    -1798.65247569  energy(sigma->0) =    -1798.65247651
 
 d Force =-0.1904199E+00[-0.231E+00,-0.150E+00]  d Energy =-0.1902640E+00-0.156E-03
 d Force =-0.3093051E+01[-0.323E+01,-0.296E+01]  d Ewald  =-0.3092621E+01-0.429E-03


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


    POTLOK:  cpu time      0.0780: real time      0.0783


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.975588    1.078536
  FORCE total and by dimension   18.680796    9.467376
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.652477  see above
  kinetic energy EKIN   =         9.497569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154908 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.031
    WAVPRE:  cpu time      0.3343: real time      0.3760
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135809.77 KBytes
  max/ min on nodes  :       6994.20       4315.46

    ORTHCH:  cpu time      0.3789: real time      0.3810
     LOOP+:  cpu time     11.0519: real time     11.1698


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9209: real time      3.9460
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0524: real time      4.0784

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1914125E+00  (-0.1541411E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1841818 magnetization 

  free energy =  -0.179846105846E+04  energy without entropy=  -0.179846105840E+04


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3463: real time      0.3487
  RMM-DIIS:  cpu time      1.1921: real time      1.2003
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8090: real time      1.8211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1150538E-02  (-0.1206820E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1836325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.7116

  free energy =  -0.179846220900E+04  energy without entropy=  -0.179846220892E+04


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3421: real time      0.3442
  RMM-DIIS:  cpu time      1.2735: real time      1.2829
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8861: real time      1.8991

 eigenvalue-minimisations  :  1583
 total energy-change (2. order) :-0.1719017E-03  (-0.1821655E-03)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1832699 magnetization 

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

  free energy =  -0.179846238090E+04  energy without entropy=  -0.179846238082E+04


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




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3447: real time      0.3469
  RMM-DIIS:  cpu time      0.8614: real time      0.8676
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4182: real time      1.4278

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1608606E-04  (-0.2958463E-04)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1832699 magnetization 

  free energy =  -0.179846239699E+04  energy without entropy=  -0.179846239691E+04


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




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


    CHARGE:  cpu time      0.0549: real time      0.0553
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6832: real time      0.6875
    FORCOR:  cpu time      0.1300: real time      0.1305
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.46239699 eV

  energy  without entropy=    -1798.46239691  energy(sigma->0) =    -1798.46239695
 
 d Force =-0.1901862E+00[-0.228E+00,-0.152E+00]  d Energy =-0.1900803E+00-0.106E-03
 d Force =-0.3001111E+01[-0.313E+01,-0.287E+01]  d Ewald  =-0.3000767E+01-0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.931471    1.127253
  FORCE total and by dimension   19.524596   10.399371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.462397  see above
  kinetic energy EKIN   =         9.308363
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154034 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   259.961
 mean temperature <T/S>/<1/S>  :   259.961

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.056
    WAVPRE:  cpu time      0.3554: real time      0.3680
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135813.36 KBytes
  max/ min on nodes  :       6996.11       4315.50

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     10.9217: real time     11.0260


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9794: real time      4.0050
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1077: real time      4.1346

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1783323E+00  (-0.1374455E-02)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.1863733 magnetization 

  free energy =  -0.179828404856E+04  energy without entropy=  -0.179828404855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3462: real time      0.3484
  RMM-DIIS:  cpu time      1.1927: real time      1.2013
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1198624E-02  (-0.1238127E-02)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.1856265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.179828524718E+04  energy without entropy=  -0.179828524718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3565: real time      0.3587
  RMM-DIIS:  cpu time      1.4147: real time      1.4251
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0381: real time      2.0521

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.2299595E-03  (-0.2448668E-03)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.1853333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  0.7556  0.7556

  free energy =  -0.179828547714E+04  energy without entropy=  -0.179828547714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      0.8505: real time      0.8566
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4088: real time      1.4182

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.1770892E-04  (-0.3071354E-04)
 number of electron    1199.9999839 magnetization 
 augmentation part      -32.1853333 magnetization 

  free energy =  -0.179828549485E+04  energy without entropy=  -0.179828549485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0545: real time      0.0547
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6788: real time      0.6834
    FORCOR:  cpu time      0.1103: real time      0.1107
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.28549485 eV

  energy  without entropy=    -1798.28549485  energy(sigma->0) =    -1798.28549485
 
 d Force =-0.1769769E+00[-0.212E+00,-0.142E+00]  d Energy =-0.1769021E+00-0.748E-04
 d Force =-0.2893023E+01[-0.302E+01,-0.277E+01]  d Ewald  =-0.2892770E+01-0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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    13.774217    1.171895
  FORCE total and by dimension   20.297812   11.229717
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.285495  see above
  kinetic energy EKIN   =         9.132396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153099 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.058 BETA=-1.066
    WAVPRE:  cpu time      0.3378: real time      0.3672
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135812.92 KBytes
  max/ min on nodes  :       6996.98       4315.05

    ORTHCH:  cpu time      0.3320: real time      0.3339
     LOOP+:  cpu time     11.0986: real time     11.2249


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.9904: real time      4.0169
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.1201: real time      4.1474

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1503797E+00  (-0.1419953E-02)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1885715 magnetization 

  free energy =  -0.179813509745E+04  energy without entropy=  -0.179813509745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3534
  RMM-DIIS:  cpu time      1.1868: real time      1.1976
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8103: real time      1.8249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1048125E-02  (-0.1076792E-02)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1877587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5447
  0.5447

  free energy =  -0.179813614558E+04  energy without entropy=  -0.179813614558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      1.0241: real time      1.0281
  RMM-DIIS:  cpu time      1.3382: real time      1.3525
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6315: real time      2.6512

 eigenvalue-minimisations  :  1574
 total energy-change (2. order) :-0.1604133E-03  (-0.1711675E-03)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1872399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498  0.7498

  free energy =  -0.179813630599E+04  energy without entropy=  -0.179813630599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.1048
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3460: real time      0.3481
  RMM-DIIS:  cpu time      0.8313: real time      0.8376
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3887: real time      1.4420

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.1370295E-04  (-0.2688914E-04)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1872399 magnetization 

  free energy =  -0.179813631969E+04  energy without entropy=  -0.179813631969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6771: real time      0.6813
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13631969 eV

  energy  without entropy=    -1798.13631969  energy(sigma->0) =    -1798.13631969
 
 d Force =-0.1491257E+00[-0.181E+00,-0.118E+00]  d Energy =-0.1491752E+00 0.495E-04
 d Force =-0.2772790E+01[-0.289E+01,-0.265E+01]  d Ewald  =-0.2772622E+01-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.406166    1.206257
  FORCE total and by dimension   20.892981   11.866435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.136320  see above
  kinetic energy EKIN   =         8.984118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152201 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.050 BETA=-1.057
    WAVPRE:  cpu time      0.3688: real time      0.3757
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135816.57 KBytes
  max/ min on nodes  :       6998.23       4315.42

    ORTHCH:  cpu time      0.3544: real time      0.3564
     LOOP+:  cpu time     11.7018: real time     11.8361


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9011: real time      3.9268
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0356: real time      4.0622

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1092138E+00  (-0.1028821E-02)
 number of electron    1199.9999851 magnetization 
 augmentation part      -32.1900762 magnetization 

  free energy =  -0.179802709222E+04  energy without entropy=  -0.179802709222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3532: real time      0.3553
  RMM-DIIS:  cpu time      1.1926: real time      1.2011
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8164: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8972144E-03  (-0.9374903E-03)
 number of electron    1199.9999851 magnetization 
 augmentation part      -32.1893705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.179802798944E+04  energy without entropy=  -0.179802798944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.4016: real time      0.4039
  RMM-DIIS:  cpu time      1.2675: real time      1.2770
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9526: real time      1.9659

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.1518911E-03  (-0.1614632E-03)
 number of electron    1199.9999851 magnetization 
 augmentation part      -32.1889743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8519
  0.8519  0.8519

  free energy =  -0.179802814133E+04  energy without entropy=  -0.179802814133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0625
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      0.8156: real time      0.8213
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3778: real time      1.3891

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.1058623E-04  (-0.2425780E-04)
 number of electron    1199.9999851 magnetization 
 augmentation part      -32.1889743 magnetization 

  free energy =  -0.179802815191E+04  energy without entropy=  -0.179802815191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6791: real time      0.6831
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.02815191 eV

  energy  without entropy=    -1798.02815191  energy(sigma->0) =    -1798.02815191
 
 d Force =-0.1081082E+00[-0.137E+00,-0.795E-01]  d Energy =-0.1081678E+00 0.596E-04
 d Force =-0.2647691E+01[-0.277E+01,-0.253E+01]  d Ewald  =-0.2647589E+01-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.732327    1.224043
  FORCE total and by dimension   21.201046   12.221594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.028152  see above
  kinetic energy EKIN   =         8.876476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151676 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.034
    WAVPRE:  cpu time      0.3502: real time      0.3584
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135820.84 KBytes
  max/ min on nodes  :       6998.70       4315.32

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     10.9045: real time     10.9873


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.9381: real time      3.9641
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0679: real time      4.0947

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6048205E-01  (-0.1167982E-02)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.1909653 magnetization 

  free energy =  -0.179796765928E+04  energy without entropy=  -0.179796765928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0879
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1930: real time      1.2015
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8407: real time      1.8529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8502458E-03  (-0.8820024E-03)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.1903956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.179796850953E+04  energy without entropy=  -0.179796850953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3688: real time      0.3710
  RMM-DIIS:  cpu time      1.2594: real time      1.2687
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8979: real time      1.9108

 eigenvalue-minimisations  :  1569
 total energy-change (2. order) :-0.1530981E-03  (-0.1595731E-03)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.1899721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  0.7250  0.7250

  free energy =  -0.179796866262E+04  energy without entropy=  -0.179796866262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      0.8194: real time      0.8252
    ORTHCH:  cpu time      0.1624: real time      0.1651
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4018: real time      1.4129

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.1599913E-04  (-0.2422894E-04)
 number of electron    1199.9999853 magnetization 
 augmentation part      -32.1899721 magnetization 

  free energy =  -0.179796867862E+04  energy without entropy=  -0.179796867862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0712: real time      0.0722
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7258: real time      0.7349
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.96867862 eV

  energy  without entropy=    -1797.96867862  energy(sigma->0) =    -1797.96867862
 
 d Force =-0.5937746E-01[-0.869E-01,-0.319E-01]  d Energy =-0.5947329E-01 0.958E-04
 d Force =-0.2528803E+01[-0.265E+01,-0.240E+01]  d Ewald  =-0.2528738E+01-0.651E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.690603    1.221373
  FORCE total and by dimension   21.154800   12.234833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.968679  see above
  kinetic energy EKIN   =         8.817036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151643 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
    WAVPRE:  cpu time      0.3362: real time      0.3716
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135816.64 KBytes
  max/ min on nodes  :       6996.73       4316.07

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     10.9715: real time     11.0871


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8746: real time      3.9018
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0077: real time      4.0358

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1223634E-01  (-0.9719660E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.1908073 magnetization 

  free energy =  -0.179795642628E+04  energy without entropy=  -0.179795642628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.1876: real time      1.1962
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8087: real time      1.8210

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8912394E-03  (-0.9096614E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.1907833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.179795731752E+04  energy without entropy=  -0.179795731752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.4275: real time      1.4374
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0458: real time      2.0594

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.2598791E-03  (-0.2628754E-03)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.1907210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110  0.6110

  free energy =  -0.179795757740E+04  energy without entropy=  -0.179795757740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      0.8237: real time      0.8296
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3825: real time      1.3918

 eigenvalue-minimisations  :   981
 total energy-change (2. order) :-0.1913918E-04  (-0.2493879E-04)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.1907210 magnetization 

  free energy =  -0.179795759654E+04  energy without entropy=  -0.179795759654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6789: real time      0.6830
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.95759654 eV

  energy  without entropy=    -1797.95759654  energy(sigma->0) =    -1797.95759654
 
 d Force =-0.1108256E-01[-0.397E-01, 0.175E-01]  d Energy =-0.1108208E-01-0.474E-06
 d Force =-0.2428309E+01[-0.256E+01,-0.230E+01]  d Ewald  =-0.2428263E+01-0.463E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.257167    1.197395
  FORCE total and by dimension   20.739491   11.886494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.957597  see above
  kinetic energy EKIN   =         8.805334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152262 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
    WAVPRE:  cpu time      0.3308: real time      0.3761
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135824.24 KBytes
  max/ min on nodes  :       6997.45       4316.16

    ORTHCH:  cpu time      0.3384: real time      0.3402
     LOOP+:  cpu time     10.9445: real time     11.0726


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9768: real time      4.0019
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.1071: real time      4.1332

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2746954E-01  (-0.1514248E-02)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.1912621 magnetization 

  free energy =  -0.179798504694E+04  energy without entropy=  -0.179798504694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0635
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.1891: real time      1.1975
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7873570E-03  (-0.8277735E-03)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.1910499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.179798583430E+04  energy without entropy=  -0.179798583430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.2689: real time      1.2780
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8856: real time      1.8983

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.1663665E-03  (-0.1708698E-03)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.1906973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  0.7143  0.7143

  free energy =  -0.179798600066E+04  energy without entropy=  -0.179798600066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      0.8154: real time      0.8211
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3757: real time      1.3850

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.1553789E-04  (-0.2476584E-04)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.1906973 magnetization 

  free energy =  -0.179798601620E+04  energy without entropy=  -0.179798601620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0388: real time      0.0390
    FORNL :  cpu time      0.6765: real time      0.6807
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.98601620 eV

  energy  without entropy=    -1797.98601620  energy(sigma->0) =    -1797.98601620
 
 d Force = 0.2845036E-01[-0.285E-02, 0.597E-01]  d Energy = 0.2841966E-01 0.307E-04
 d Force =-0.2356767E+01[-0.250E+01,-0.221E+01]  d Ewald  =-0.2356748E+01-0.195E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.467904    1.155613
  FORCE total and by dimension   20.015809   11.212661
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.986016  see above
  kinetic energy EKIN   =         8.832747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153269 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.943
    WAVPRE:  cpu time      0.3657: real time      0.4114
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135826.13 KBytes
  max/ min on nodes  :       6997.84       4315.55

    ORTHCH:  cpu time      0.3584: real time      0.3638
     LOOP+:  cpu time     10.9359: real time     11.0586


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1043
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8070: real time      3.8315
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9827: real time      4.0087

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5175622E-01  (-0.8890788E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.1893506 magnetization 

  free energy =  -0.179803775688E+04  energy without entropy=  -0.179803775688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0885
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.1922: real time      1.2014
    ORTHCH:  cpu time      0.1393: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8370: real time      1.8499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7245074E-03  (-0.7599357E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.1901586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.179803848139E+04  energy without entropy=  -0.179803848139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4189: real time      0.4236
  RMM-DIIS:  cpu time      1.2745: real time      1.2834
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9630: real time      1.9780

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1583412E-03  (-0.1628055E-03)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.1904074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  0.7689  0.7689

  free energy =  -0.179803863973E+04  energy without entropy=  -0.179803863973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      0.8088: real time      0.8147
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3694: real time      1.3787

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.1433921E-04  (-0.2338835E-04)
 number of electron    1199.9999866 magnetization 
 augmentation part      -32.1904074 magnetization 

  free energy =  -0.179803865407E+04  energy without entropy=  -0.179803865407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6779: real time      0.6821
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03865407 eV

  energy  without entropy=    -1798.03865407  energy(sigma->0) =    -1798.03865407
 
 d Force = 0.5279773E-01[ 0.173E-01, 0.883E-01]  d Energy = 0.5263787E-01 0.160E-03
 d Force =-0.2318984E+01[-0.248E+01,-0.216E+01]  d Ewald  =-0.2319008E+01 0.239E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.390258    1.102199
  FORCE total and by dimension   19.090652   10.275766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.038654  see above
  kinetic energy EKIN   =         8.884322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154333 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.922
    WAVPRE:  cpu time      0.3364: real time      0.3667
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135819.70 KBytes
  max/ min on nodes  :       6995.87       4315.23

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     10.8577: real time     10.9688


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9035: real time      3.9286
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0333: real time      4.0594

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5820141E-01  (-0.9503627E-03)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1887291 magnetization 

  free energy =  -0.179809684114E+04  energy without entropy=  -0.179809684114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.4082: real time      0.4106
  RMM-DIIS:  cpu time      1.1936: real time      1.2019
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8727: real time      1.8856

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7520114E-03  (-0.7956153E-03)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1894078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.179809759315E+04  energy without entropy=  -0.179809759315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3637: real time      0.3659
  RMM-DIIS:  cpu time      1.2475: real time      1.2567
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8823: real time      1.8952

 eigenvalue-minimisations  :  1557
 total energy-change (2. order) :-0.1386982E-03  (-0.1500227E-03)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1893692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982  0.6982

  free energy =  -0.179809773185E+04  energy without entropy=  -0.179809773185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4080: real time      0.4110
  RMM-DIIS:  cpu time      0.8071: real time      0.8130
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4268: real time      1.4369

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.1246708E-04  (-0.2166567E-04)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1893692 magnetization 

  free energy =  -0.179809774432E+04  energy without entropy=  -0.179809774432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0614: real time      0.0622
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6785: real time      0.6830
    FORCOR:  cpu time      0.1000: real time      0.1003
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.09774432 eV

  energy  without entropy=    -1798.09774432  energy(sigma->0) =    -1798.09774432
 
 d Force = 0.5934411E-01[ 0.200E-01, 0.987E-01]  d Energy = 0.5909025E-01 0.254E-03
 d Force =-0.2312164E+01[-0.248E+01,-0.214E+01]  d Ewald  =-0.2312243E+01 0.796E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.108714    1.044817
  FORCE total and by dimension   18.096763    9.156507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.097744  see above
  kinetic energy EKIN   =         8.942508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155236 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.907 BETA=-0.914
    WAVPRE:  cpu time      0.3352: real time      0.3788
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135828.65 KBytes
  max/ min on nodes  :       6996.16       4315.80

    ORTHCH:  cpu time      0.3761: real time      0.3781
     LOOP+:  cpu time     10.9593: real time     11.0970


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8472: real time      3.8720
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9771: real time      4.0028

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4889127E-01  (-0.1189081E-02)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1872858 magnetization 

  free energy =  -0.179814662312E+04  energy without entropy=  -0.179814662312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0621
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3537: real time      0.3561
  RMM-DIIS:  cpu time      1.1893: real time      1.1973
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8286

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8451000E-03  (-0.8729182E-03)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1881022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.179814746822E+04  energy without entropy=  -0.179814746822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3476: real time      0.3500
  RMM-DIIS:  cpu time      1.3122: real time      1.3213
    ORTHCH:  cpu time      0.1423: real time      0.1430
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9322: real time      1.9451

 eigenvalue-minimisations  :  1573
 total energy-change (2. order) :-0.1506094E-03  (-0.1579665E-03)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1883024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  0.7500  0.7500

  free energy =  -0.179814761883E+04  energy without entropy=  -0.179814761883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4329: real time      0.4359
  RMM-DIIS:  cpu time      0.8351: real time      0.8410
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4809: real time      1.4910

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1532951E-04  (-0.2394348E-04)
 number of electron    1199.9999870 magnetization 
 augmentation part      -32.1883024 magnetization 

  free energy =  -0.179814763416E+04  energy without entropy=  -0.179814763416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0551
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6802: real time      0.6841
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.14763416 eV

  energy  without entropy=    -1798.14763416  energy(sigma->0) =    -1798.14763416
 
 d Force = 0.5016695E-01[ 0.823E-02, 0.921E-01]  d Energy = 0.4988984E-01 0.277E-03
 d Force =-0.2326455E+01[-0.251E+01,-0.214E+01]  d Ewald  =-0.2326593E+01 0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.726681    0.991241
  FORCE total and by dimension   17.168798    7.951280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.147634  see above
  kinetic energy EKIN   =         8.991771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155864 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.924
    WAVPRE:  cpu time      0.3366: real time      0.3734
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135826.63 KBytes
  max/ min on nodes  :       6995.35       4316.87

    ORTHCH:  cpu time      0.3554: real time      0.3574
     LOOP+:  cpu time     10.9494: real time     11.0605


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9913: real time      4.0172
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1216: real time      4.1486

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2866098E-01  (-0.1193516E-02)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1860601 magnetization 

  free energy =  -0.179817627981E+04  energy without entropy=  -0.179817627981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1058
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3461: real time      0.3482
  RMM-DIIS:  cpu time      1.1921: real time      1.2006
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8555: real time      1.8678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9617976E-03  (-0.1012676E-02)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1868649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966

  free energy =  -0.179817724161E+04  energy without entropy=  -0.179817724161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.2879: real time      1.2990
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9101: real time      1.9250

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1725478E-03  (-0.1852019E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1867735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351  0.7351

  free energy =  -0.179817741416E+04  energy without entropy=  -0.179817741416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      0.8891: real time      0.8958
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4532: real time      1.4633

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.1774623E-04  (-0.2852505E-04)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1867735 magnetization 

  free energy =  -0.179817743190E+04  energy without entropy=  -0.179817743190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.17743190 eV

  energy  without entropy=    -1798.17743190  energy(sigma->0) =    -1798.17743190
 
 d Force = 0.3015702E-01[-0.128E-01, 0.731E-01]  d Energy = 0.2979774E-01 0.359E-03
 d Force =-0.2346974E+01[-0.254E+01,-0.216E+01]  d Ewald  =-0.2347160E+01 0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.345994    0.947232
  FORCE total and by dimension   16.406543    6.760767
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.177432  see above
  kinetic energy EKIN   =         9.021366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156066 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   231.023
 mean temperature <T/S>/<1/S>  :   231.023

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.951
    WAVPRE:  cpu time      0.3465: real time      0.3920
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135838.89 KBytes
  max/ min on nodes  :       6995.05       4317.59

    ORTHCH:  cpu time      0.3378: real time      0.3402
     LOOP+:  cpu time     11.0568: real time     11.1783


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9659: real time      3.9922
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0945: real time      4.1217

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3567284E-02  (-0.1320665E-02)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1846887 magnetization 

  free energy =  -0.179818098144E+04  energy without entropy=  -0.179818098144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.1924: real time      1.2006
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8255

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9704317E-03  (-0.1001921E-02)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1852882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032

  free energy =  -0.179818195187E+04  energy without entropy=  -0.179818195187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.3657: real time      1.3751
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0571: real time      0.0589
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9874: real time      2.0020

 eigenvalue-minimisations  :  1644
 total energy-change (2. order) :-0.1968048E-03  (-0.2025213E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1852670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  0.7775  0.7775

  free energy =  -0.179818214868E+04  energy without entropy=  -0.179818214868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3981: real time      0.4004
  RMM-DIIS:  cpu time      1.5562: real time      1.5682
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.1653: real time      2.1808

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.1930341E-04  (-0.2746775E-04)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1852670 magnetization 

  free energy =  -0.179818216798E+04  energy without entropy=  -0.179818216798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0551
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6711: real time      0.6750
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.18216798 eV

  energy  without entropy=    -1798.18216798  energy(sigma->0) =    -1798.18216798
 
 d Force = 0.5152302E-02[-0.373E-01, 0.476E-01]  d Energy = 0.4736078E-02 0.416E-03
 d Force =-0.2357290E+01[-0.255E+01,-0.216E+01]  d Ewald  =-0.2357500E+01 0.210E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.175606    0.914218
  FORCE total and by dimension   15.834717    5.621880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.182168  see above
  kinetic energy EKIN   =         9.026276
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155892 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.3512: real time      0.3587
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135839.31 KBytes
  max/ min on nodes  :       6997.84       4319.84

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.7806: real time     11.8717


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      4.1153: real time      4.1416
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2441: real time      4.2713

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.2116113E-01  (-0.1585410E-02)
 number of electron    1199.9999873 magnetization 
 augmentation part      -32.1837069 magnetization 

  free energy =  -0.179816098755E+04  energy without entropy=  -0.179816098755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.1957: real time      1.2039
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8325

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1001015E-02  (-0.1041548E-02)
 number of electron    1199.9999873 magnetization 
 augmentation part      -32.1837873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283

  free energy =  -0.179816198856E+04  energy without entropy=  -0.179816198856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.2944: real time      1.3038
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9183: real time      1.9312

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.1930923E-03  (-0.2027404E-03)
 number of electron    1199.9999873 magnetization 
 augmentation part      -32.1833525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045  0.7045

  free energy =  -0.179816218165E+04  energy without entropy=  -0.179816218165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      0.8509: real time      0.8568
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4486

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.2238136E-04  (-0.3019522E-04)
 number of electron    1199.9999873 magnetization 
 augmentation part      -32.1833525 magnetization 

  free energy =  -0.179816220403E+04  energy without entropy=  -0.179816220403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.7134: real time      0.7256
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.16220403 eV

  energy  without entropy=    -1798.16220403  energy(sigma->0) =    -1798.16220403
 
 d Force =-0.1957724E-01[-0.603E-01, 0.211E-01]  d Energy =-0.1996395E-01 0.387E-03
 d Force =-0.2342808E+01[-0.254E+01,-0.215E+01]  d Ewald  =-0.2343011E+01 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.108019    0.891911
  FORCE total and by dimension   15.448347    5.575156
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.162204  see above
  kinetic energy EKIN   =         9.006710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155494 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.014
    WAVPRE:  cpu time      0.3368: real time      0.3730
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135837.64 KBytes
  max/ min on nodes  :       6996.79       4318.45

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     11.1603: real time     11.2776


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9783: real time      4.0038
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1098: real time      4.1361

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.4169064E-01  (-0.1440277E-02)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1816213 magnetization 

  free energy =  -0.179812049101E+04  energy without entropy=  -0.179812049101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1078: real time      0.1084
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.3533: real time      0.3556
  RMM-DIIS:  cpu time      1.1880: real time      1.1963
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8631: real time      1.8753

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8677672E-03  (-0.8873419E-03)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1815549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.179812135878E+04  energy without entropy=  -0.179812135878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.2875: real time      1.2967
    ORTHCH:  cpu time      0.2023: real time      0.2031
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9752: real time      1.9884

 eigenvalue-minimisations  :  1605
 total energy-change (2. order) :-0.1779420E-03  (-0.1811666E-03)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1813131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012  0.7012

  free energy =  -0.179812153672E+04  energy without entropy=  -0.179812153672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0601
    SETDIJ:  cpu time      0.0261: real time      0.0262
    EDDIAG:  cpu time      0.3514: real time      0.3535
  RMM-DIIS:  cpu time      0.8247: real time      0.8308
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4034: real time      1.4137

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.2004378E-04  (-0.2527741E-04)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1813131 magnetization 

  free energy =  -0.179812155676E+04  energy without entropy=  -0.179812155676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6828
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.12155676 eV

  energy  without entropy=    -1798.12155676  energy(sigma->0) =    -1798.12155676
 
 d Force =-0.4020083E-01[-0.786E-01,-0.178E-02]  d Energy =-0.4064727E-01 0.446E-03
 d Force =-0.2292933E+01[-0.248E+01,-0.210E+01]  d Ewald  =-0.2293101E+01 0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.015880    0.878456
  FORCE total and by dimension   15.215297    5.550966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.121557  see above
  kinetic energy EKIN   =         8.966684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154873 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.030
    WAVPRE:  cpu time      0.3518: real time      0.3588
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135840.97 KBytes
  max/ min on nodes  :       6997.05       4318.97

    ORTHCH:  cpu time      0.3394: real time      0.3414
     LOOP+:  cpu time     11.0748: real time     11.1551


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      4.0153: real time      4.0423
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1502: real time      4.1781

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5613761E-01  (-0.1182775E-02)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.1797395 magnetization 

  free energy =  -0.179806539911E+04  energy without entropy=  -0.179806539911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3555: real time      0.3576
  RMM-DIIS:  cpu time      1.2087: real time      1.2169
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8348: real time      1.8467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7580773E-03  (-0.7894022E-03)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.1793212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5996
  0.5996

  free energy =  -0.179806615719E+04  energy without entropy=  -0.179806615719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.3568: real time      0.3590
  RMM-DIIS:  cpu time      1.3006: real time      1.3095
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9304: real time      1.9429

 eigenvalue-minimisations  :  1601
 total energy-change (2. order) :-0.1627784E-03  (-0.1692591E-03)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.1787967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137  0.6137

  free energy =  -0.179806631997E+04  energy without entropy=  -0.179806631997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      0.8185: real time      0.8241
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3783: real time      1.3892

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.1688448E-04  (-0.2316306E-04)
 number of electron    1199.9999883 magnetization 
 augmentation part      -32.1787967 magnetization 

  free energy =  -0.179806633685E+04  energy without entropy=  -0.179806633685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6817
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.06633685 eV

  energy  without entropy=    -1798.06633685  energy(sigma->0) =    -1798.06633685
 
 d Force =-0.5489110E-01[-0.910E-01,-0.187E-01]  d Energy =-0.5521991E-01 0.329E-03
 d Force =-0.2201975E+01[-0.239E+01,-0.201E+01]  d Ewald  =-0.2202096E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.906059    0.871167
  FORCE total and by dimension   15.089061    5.523489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.066337  see above
  kinetic energy EKIN   =         8.912045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154292 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.033
    WAVPRE:  cpu time      0.3535: real time      0.3679
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135840.01 KBytes
  max/ min on nodes  :       6998.04       4319.34

    ORTHCH:  cpu time      0.4193: real time      0.4213
     LOOP+:  cpu time     11.0971: real time     11.1870


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.9764: real time      4.0022
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1100: real time      4.1367

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6415555E-01  (-0.1090361E-02)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1767755 magnetization 

  free energy =  -0.179800216442E+04  energy without entropy=  -0.179800216442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.1919: real time      1.2003
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7492897E-03  (-0.7713708E-03)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1764756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  0.5533

  free energy =  -0.179800291371E+04  energy without entropy=  -0.179800291371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.4296: real time      0.4320
  RMM-DIIS:  cpu time      1.3116: real time      1.3225
    ORTHCH:  cpu time      0.1363: real time      0.1368
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0094: real time      2.0242

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.1561773E-03  (-0.1580992E-03)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1762568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813  0.6813

  free energy =  -0.179800306989E+04  energy without entropy=  -0.179800306989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3499: real time      0.3522
  RMM-DIIS:  cpu time      0.8065: real time      0.8123
    ORTHCH:  cpu time      0.1394: real time      0.1463
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3671: real time      1.3827

 eigenvalue-minimisations  :   953
 total energy-change (2. order) :-0.1637189E-04  (-0.2270626E-04)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1762568 magnetization 

  free energy =  -0.179800308626E+04  energy without entropy=  -0.179800308626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6804: real time      0.6844
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.00308626 eV

  energy  without entropy=    -1798.00308626  energy(sigma->0) =    -1798.00308626
 
 d Force =-0.6298873E-01[-0.968E-01,-0.291E-01]  d Energy =-0.6325060E-01 0.262E-03
 d Force =-0.2068778E+01[-0.225E+01,-0.188E+01]  d Ewald  =-0.2068849E+01 0.703E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.779409    0.867847
  FORCE total and by dimension   15.031557    5.482048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.003086  see above
  kinetic energy EKIN   =         8.849324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153762 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.030
    WAVPRE:  cpu time      0.3387: real time      0.3756
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135838.24 KBytes
  max/ min on nodes  :       6997.48       4318.26

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.0310: real time     11.1484


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0147: real time      4.0565
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1469: real time      4.1895

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6584119E-01  (-0.1016914E-02)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1744442 magnetization 

  free energy =  -0.179793722870E+04  energy without entropy=  -0.179793722870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4315: real time      0.4338
  RMM-DIIS:  cpu time      1.1921: real time      1.2003
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8954: real time      1.9075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7198414E-03  (-0.7595731E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1737776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126

  free energy =  -0.179793794854E+04  energy without entropy=  -0.179793794854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.2704: real time      1.2794
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8916: real time      1.9042

 eigenvalue-minimisations  :  1574
 total energy-change (2. order) :-0.1484735E-03  (-0.1520507E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1731951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773  0.6773

  free energy =  -0.179793809701E+04  energy without entropy=  -0.179793809701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      0.8064: real time      0.8120
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3682: real time      1.3773

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1415943E-04  (-0.2174806E-04)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1731951 magnetization 

  free energy =  -0.179793811117E+04  energy without entropy=  -0.179793811117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0417
    FORNL :  cpu time      0.6767: real time      0.6807
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.93811117 eV

  energy  without entropy=    -1797.93811117  energy(sigma->0) =    -1797.93811117
 
 d Force =-0.6482362E-01[-0.969E-01,-0.328E-01]  d Energy =-0.6497509E-01 0.151E-03
 d Force =-0.1896035E+01[-0.208E+01,-0.171E+01]  d Ewald  =-0.1896061E+01 0.266E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.636636    0.866850
  FORCE total and by dimension   15.014277    5.433633
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.938111  see above
  kinetic energy EKIN   =         8.784744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153367 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.024
    WAVPRE:  cpu time      0.3334: real time      0.3767
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135849.98 KBytes
  max/ min on nodes  :       6997.76       4319.92

    ORTHCH:  cpu time      0.3777: real time      0.3797
     LOOP+:  cpu time     11.0407: real time     11.1760


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8864: real time      3.9111
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0160: real time      4.0415

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6284942E-01  (-0.1170724E-02)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1704105 magnetization 

  free energy =  -0.179787524759E+04  energy without entropy=  -0.179787524759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0637
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3501: real time      0.3525
  RMM-DIIS:  cpu time      1.1883: real time      1.1962
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8088: real time      1.8238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7657611E-03  (-0.7940921E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1701529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.179787601335E+04  energy without entropy=  -0.179787601335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.3725: real time      1.3818
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9906: real time      2.0036

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2071838E-03  (-0.2086462E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1700225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756  0.6756

  free energy =  -0.179787622053E+04  energy without entropy=  -0.179787622053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4165: real time      0.4194
  RMM-DIIS:  cpu time      0.8659: real time      0.8721
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4944: real time      1.5047

 eigenvalue-minimisations  :   978
 total energy-change (2. order) :-0.1777591E-04  (-0.2385629E-04)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1700225 magnetization 

  free energy =  -0.179787623831E+04  energy without entropy=  -0.179787623831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6805: real time      0.6848
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.87623831 eV

  energy  without entropy=    -1797.87623831  energy(sigma->0) =    -1797.87623831
 
 d Force =-0.6176437E-01[-0.927E-01,-0.309E-01]  d Energy =-0.6187286E-01 0.108E-03
 d Force =-0.1689242E+01[-0.187E+01,-0.151E+01]  d Ewald  =-0.1689232E+01-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.477155    0.866984
  FORCE total and by dimension   15.016607    5.375001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.876238  see above
  kinetic energy EKIN   =         8.723179
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153059 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.017
    WAVPRE:  cpu time      0.3356: real time      0.3708
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135844.65 KBytes
  max/ min on nodes  :       6997.81       4318.25

    ORTHCH:  cpu time      0.3472: real time      0.3492
     LOOP+:  cpu time     11.0268: real time     11.1588


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9225: real time      3.9476
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0511: real time      4.0772

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5611791E-01  (-0.1538228E-02)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1672135 magnetization 

  free energy =  -0.179782010263E+04  energy without entropy=  -0.179782010263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3528
  RMM-DIIS:  cpu time      1.1901: real time      1.1995
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8393: real time      1.8526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7694820E-03  (-0.8138823E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1668100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6814
  0.6814

  free energy =  -0.179782087211E+04  energy without entropy=  -0.179782087211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3426: real time      0.3448
  RMM-DIIS:  cpu time      1.3160: real time      1.3251
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9301: real time      1.9429

 eigenvalue-minimisations  :  1639
 total energy-change (2. order) :-0.1811752E-03  (-0.1853762E-03)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1663344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613  0.6613

  free energy =  -0.179782105328E+04  energy without entropy=  -0.179782105328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3460: real time      0.3482
  RMM-DIIS:  cpu time      0.8755: real time      0.8932
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4563

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.1776721E-04  (-0.2530019E-04)
 number of electron    1199.9999887 magnetization 
 augmentation part      -32.1663344 magnetization 

  free energy =  -0.179782107105E+04  energy without entropy=  -0.179782107105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6779: real time      0.6821
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.82107105 eV

  energy  without entropy=    -1797.82107105  energy(sigma->0) =    -1797.82107105
 
 d Force =-0.5505525E-01[-0.850E-01,-0.251E-01]  d Energy =-0.5516726E-01 0.112E-03
 d Force =-0.1455116E+01[-0.163E+01,-0.128E+01]  d Ewald  =-0.1455089E+01-0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.310699    0.868051
  FORCE total and by dimension   15.035091    5.313934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.821071  see above
  kinetic energy EKIN   =         8.668279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152792 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.3359: real time      0.3703
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135838.14 KBytes
  max/ min on nodes  :       6996.67       4319.70

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     10.9614: real time     11.0807


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      4.0683: real time      4.0966
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1969: real time      4.2262

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.4664369E-01  (-0.1185694E-02)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1627627 magnetization 

  free energy =  -0.179777440960E+04  energy without entropy=  -0.179777440960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3538: real time      0.3559
  RMM-DIIS:  cpu time      1.2035: real time      1.2118
    ORTHCH:  cpu time      0.1347: real time      0.1353
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8277: real time      1.8403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7108847E-03  (-0.7403465E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1626576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  0.6281

  free energy =  -0.179777512048E+04  energy without entropy=  -0.179777512048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.3518: real time      1.3612
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9740: real time      1.9873

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) :-0.1624494E-03  (-0.1640228E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1626332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647  0.6647

  free energy =  -0.179777528293E+04  energy without entropy=  -0.179777528293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      0.8030: real time      0.8089
    ORTHCH:  cpu time      0.1416: real time      0.1426
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3608: real time      1.3704

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1537611E-04  (-0.2176359E-04)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1626332 magnetization 

  free energy =  -0.179777529831E+04  energy without entropy=  -0.179777529831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.77529831 eV

  energy  without entropy=    -1797.77529831  energy(sigma->0) =    -1797.77529831
 
 d Force =-0.4571505E-01[-0.752E-01,-0.162E-01]  d Energy =-0.4577275E-01 0.577E-04
 d Force =-0.1200791E+01[-0.138E+01,-0.102E+01]  d Ewald  =-0.1200751E+01-0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.138590    0.869767
  FORCE total and by dimension   15.064799    5.249562
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.775298  see above
  kinetic energy EKIN   =         8.622678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152620 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.3297: real time      0.3812
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135835.12 KBytes
  max/ min on nodes  :       6999.06       4319.86

    ORTHCH:  cpu time      0.3396: real time      0.3416
     LOOP+:  cpu time     11.0612: real time     11.1889


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8309: real time      3.8557
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9646: real time      3.9903

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3567934E-01  (-0.1253736E-02)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.1590515 magnetization 

  free energy =  -0.179773960359E+04  energy without entropy=  -0.179773960359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.2330: real time      1.2420
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8546: real time      1.8692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7178142E-03  (-0.7645516E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.1588561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117

  free energy =  -0.179774032141E+04  energy without entropy=  -0.179774032141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3527: real time      0.3547
  RMM-DIIS:  cpu time      1.2838: real time      1.2935
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9064: real time      1.9196

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1539551E-03  (-0.1594867E-03)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.1585150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769  0.6769

  free energy =  -0.179774047536E+04  energy without entropy=  -0.179774047536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      0.8165: real time      0.8224
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3755: real time      1.3848

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.1460404E-04  (-0.2345720E-04)
 number of electron    1199.9999902 magnetization 
 augmentation part      -32.1585150 magnetization 

  free energy =  -0.179774048997E+04  energy without entropy=  -0.179774048997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0545: real time      0.0548
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6757: real time      0.6799
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.74048997 eV

  energy  without entropy=    -1797.74048997  energy(sigma->0) =    -1797.74048997
 
 d Force =-0.3477948E-01[-0.641E-01,-0.547E-02]  d Energy =-0.3480834E-01 0.289E-04
 d Force =-0.9330835E+00[-0.111E+01,-0.753E+00]  d Ewald  =-0.9330498E+00-0.337E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.967777    0.872342
  FORCE total and by dimension   15.109399    5.189377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.740490  see above
  kinetic energy EKIN   =         8.587982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152508 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   228.073
 mean temperature <T/S>/<1/S>  :   228.073

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
    WAVPRE:  cpu time      0.3709: real time      0.4105
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135846.08 KBytes
  max/ min on nodes  :       7000.50       4321.68

    ORTHCH:  cpu time      0.3529: real time      0.3550
     LOOP+:  cpu time     10.8691: real time     10.9841


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9472: real time      3.9738
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0789: real time      4.1063

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2399015E-01  (-0.1007470E-02)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1544769 magnetization 

  free energy =  -0.179771648521E+04  energy without entropy=  -0.179771648521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0961: real time      0.0966
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      1.2190: real time      1.2286
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8755: real time      1.8888

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.8735694E-03  (-0.9126242E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1543963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5841
  0.5841

  free energy =  -0.179771735878E+04  energy without entropy=  -0.179771735878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.3994: real time      1.4095
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0234: real time      2.0372

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.2510628E-03  (-0.2535976E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1544457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6444
  0.6444  0.6444

  free energy =  -0.179771760984E+04  energy without entropy=  -0.179771760984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3460: real time      0.3481
  RMM-DIIS:  cpu time      0.8991: real time      0.9060
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4564: real time      1.4666

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.1517138E-04  (-0.2481994E-04)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1544457 magnetization 

  free energy =  -0.179771762501E+04  energy without entropy=  -0.179771762501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6823: real time      0.6864
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.71762501 eV

  energy  without entropy=    -1797.71762501  energy(sigma->0) =    -1797.71762501
 
 d Force =-0.2286405E-01[-0.521E-01, 0.633E-02]  d Energy =-0.2286495E-01 0.902E-06
 d Force =-0.6583603E+00[-0.840E+00,-0.476E+00]  d Ewald  =-0.6583390E+00-0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     5.796529    0.875452
  FORCE total and by dimension   15.163265    5.126203
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.717625  see above
  kinetic energy EKIN   =         8.565174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152451 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.3370: real time      0.3674
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135852.73 KBytes
  max/ min on nodes  :       7001.12       4321.37

    ORTHCH:  cpu time      0.3407: real time      0.3426
     LOOP+:  cpu time     11.1453: real time     11.2647


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9245: real time      3.9494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0710: real time      0.0713
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0673: real time      4.0931

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1136476E-01  (-0.1513446E-02)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.1502612 magnetization 

  free energy =  -0.179770624509E+04  energy without entropy=  -0.179770624507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3709: real time      0.3731
  RMM-DIIS:  cpu time      1.1945: real time      1.2030
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8358: real time      1.8480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8522870E-03  (-0.9059782E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.1504433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.179770709738E+04  energy without entropy=  -0.179770709735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.3330: real time      1.3427
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9507: real time      1.9641

 eigenvalue-minimisations  :  1669
 total energy-change (2. order) :-0.1951748E-03  (-0.2016799E-03)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.1502069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926  0.6926

  free energy =  -0.179770729255E+04  energy without entropy=  -0.179770729253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      0.8460: real time      0.8549
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.4075: real time      1.4197

 eigenvalue-minimisations  :   997
 total energy-change (2. order) :-0.1752849E-04  (-0.2706139E-04)
 number of electron    1199.9999920 magnetization 
 augmentation part      -32.1502069 magnetization 

  free energy =  -0.179770731008E+04  energy without entropy=  -0.179770731006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6831
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.70731008 eV

  energy  without entropy=    -1797.70731006  energy(sigma->0) =    -1797.70731007
 
 d Force =-0.1031468E-01[-0.394E-01, 0.188E-01]  d Energy =-0.1031494E-01 0.253E-06
 d Force =-0.3820000E+00[-0.567E+00,-0.197E+00]  d Ewald  =-0.3819907E+00-0.925E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.630416    0.878751
  FORCE total and by dimension   15.220416    5.063258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.707310  see above
  kinetic energy EKIN   =         8.554887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152423 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.3537: real time      0.3605
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135851.16 KBytes
  max/ min on nodes  :       7001.88       4320.14

    ORTHCH:  cpu time      0.3355: real time      0.3373
     LOOP+:  cpu time     10.9937: real time     11.0799


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      4.1889: real time      4.2167
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.3190: real time      4.3477

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1495416E-02  (-0.1202950E-02)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1458714 magnetization 

  free energy =  -0.179770878797E+04  energy without entropy=  -0.179770878782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3505: real time      0.3526
  RMM-DIIS:  cpu time      1.1926: real time      1.2008
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8149: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7772132E-03  (-0.8108544E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1460796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.179770956518E+04  energy without entropy=  -0.179770956503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.3436: real time      1.3533
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9620: real time      1.9755

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.1738475E-03  (-0.1779767E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1462982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5210
  0.5210  0.5210

  free energy =  -0.179770973903E+04  energy without entropy=  -0.179770973888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3507
  RMM-DIIS:  cpu time      0.8085: real time      0.8149
    ORTHCH:  cpu time      0.1405: real time      0.1413
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3687: real time      1.3786

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.1632624E-04  (-0.2212358E-04)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1462982 magnetization 

  free energy =  -0.179770975535E+04  energy without entropy=  -0.179770975520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6800: real time      0.6840
    FORCOR:  cpu time      0.1023: real time      0.1028
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.70975535 eV

  energy  without entropy=    -1797.70975520  energy(sigma->0) =    -1797.70975528
 
 d Force = 0.2422057E-02[-0.268E-01, 0.316E-01]  d Energy = 0.2445275E-02-0.232E-04
 d Force =-0.1083818E+00[-0.296E+00, 0.795E-01]  d Ewald  =-0.1083768E+00-0.500E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.473264    0.881804
  FORCE total and by dimension   15.273302    5.002284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.709755  see above
  kinetic energy EKIN   =         8.557305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152451 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3281: real time      0.3857
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135849.25 KBytes
  max/ min on nodes  :       7003.69       4320.88

    ORTHCH:  cpu time      0.3365: real time      0.3384
     LOOP+:  cpu time     11.1825: real time     11.3154


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7785: real time      3.8055
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9140: real time      3.9420

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1389348E-01  (-0.8146257E-03)
 number of electron    1199.9999916 magnetization 
 augmentation part      -32.1418923 magnetization 

  free energy =  -0.179772363251E+04  energy without entropy=  -0.179772363159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.2574: real time      1.2656
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8795: real time      1.8914

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7755237E-03  (-0.8407367E-03)
 number of electron    1199.9999916 magnetization 
 augmentation part      -32.1423096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.179772440803E+04  energy without entropy=  -0.179772440709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3478: real time      0.3499
  RMM-DIIS:  cpu time      1.3561: real time      1.3657
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9743: real time      1.9873

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.2028758E-03  (-0.2118405E-03)
 number of electron    1199.9999916 magnetization 
 augmentation part      -32.1422405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004  0.7004

  free energy =  -0.179772461091E+04  energy without entropy=  -0.179772460998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3435: real time      0.3461
  RMM-DIIS:  cpu time      0.8713: real time      0.8775
    ORTHCH:  cpu time      0.1424: real time      0.1431
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4389

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.1017984E-04  (-0.2612150E-04)
 number of electron    1199.9999916 magnetization 
 augmentation part      -32.1422405 magnetization 

  free energy =  -0.179772462108E+04  energy without entropy=  -0.179772462020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6842
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.72462108 eV

  energy  without entropy=    -1797.72462020  energy(sigma->0) =    -1797.72462064
 
 d Force = 0.1478349E-01[-0.147E-01, 0.442E-01]  d Energy = 0.1486573E-01-0.822E-04
 d Force = 0.1590156E+00[-0.322E-01, 0.350E+00]  d Ewald  = 0.1590228E+00-0.719E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.328433    0.883954
  FORCE total and by dimension   15.310534    4.944958
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.724621  see above
  kinetic energy EKIN   =         8.572046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152575 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.3561: real time      0.3624
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135851.95 KBytes
  max/ min on nodes  :       7003.93       4321.19

    ORTHCH:  cpu time      0.3390: real time      0.3408
     LOOP+:  cpu time     10.9275: real time     11.0229


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9181: real time      3.9429
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0526: real time      4.0782

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2522891E-01  (-0.1206384E-02)
 number of electron    1199.9999919 magnetization 
 augmentation part      -32.1375381 magnetization 

  free energy =  -0.179774983981E+04  energy without entropy=  -0.179774983576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.1894: real time      1.1978
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8103: real time      1.8225

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8675684E-03  (-0.9574483E-03)
 number of electron    1199.9999919 magnetization 
 augmentation part      -32.1381105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846

  free energy =  -0.179775070738E+04  energy without entropy=  -0.179775070331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.3465: real time      1.3562
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9641: real time      1.9774

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.1989283E-03  (-0.2042896E-03)
 number of electron    1199.9999919 magnetization 
 augmentation part      -32.1384331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  0.7593  0.7593

  free energy =  -0.179775090631E+04  energy without entropy=  -0.179775090222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4065: real time      0.4087
  RMM-DIIS:  cpu time      0.8712: real time      0.8814
    ORTHCH:  cpu time      0.1363: real time      0.1369
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.4910: real time      1.5046

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.8641502E-05  (-0.2810413E-04)
 number of electron    1199.9999919 magnetization 
 augmentation part      -32.1384331 magnetization 

  free energy =  -0.179775091495E+04  energy without entropy=  -0.179775091085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0719: real time      0.0722
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.6797: real time      0.6836
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.75091495 eV

  energy  without entropy=    -1797.75091085  energy(sigma->0) =    -1797.75091290
 
 d Force = 0.2625844E-01[-0.351E-02, 0.560E-01]  d Energy = 0.2629387E-01-0.354E-04
 d Force = 0.4173599E+00[ 0.223E+00, 0.612E+00]  d Ewald  = 0.4173726E+00-0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.195029    0.884832
  FORCE total and by dimension   15.325734    4.888763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.750915  see above
  kinetic energy EKIN   =         8.598222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152692 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.3499: real time      0.3574
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135853.24 KBytes
  max/ min on nodes  :       7005.07       4323.62

    ORTHCH:  cpu time      0.3389: real time      0.3412
     LOOP+:  cpu time     11.0653: real time     11.1506


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      4.0280: real time      4.0542
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1570: real time      4.1842

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3505541E-01  (-0.1239287E-02)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1340077 magnetization 

  free energy =  -0.179778596172E+04  energy without entropy=  -0.179778594631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1239: real time      0.1245
    SETDIJ:  cpu time      0.0322: real time      0.0323
    EDDIAG:  cpu time      0.3728: real time      0.3749
  RMM-DIIS:  cpu time      1.1902: real time      1.1985
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9184: real time      1.9305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9580360E-03  (-0.1011461E-02)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1347311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6471
  0.6471

  free energy =  -0.179778691976E+04  energy without entropy=  -0.179778690406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.3708: real time      1.3825
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9883: real time      2.0037

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2095221E-03  (-0.2184188E-03)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1347914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549  0.6549

  free energy =  -0.179778712928E+04  energy without entropy=  -0.179778711369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3529: real time      0.3551
  RMM-DIIS:  cpu time      0.8469: real time      0.8596
    ORTHCH:  cpu time      0.1731: real time      0.1739
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4608

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.1313354E-04  (-0.2657689E-04)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1347914 magnetization 

  free energy =  -0.179778714241E+04  energy without entropy=  -0.179778712713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0859: real time      0.0862
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7037: real time      0.7081
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.78714241 eV

  energy  without entropy=    -1797.78712713  energy(sigma->0) =    -1797.78713477
 
 d Force = 0.3612841E-01[ 0.572E-02, 0.665E-01]  d Energy = 0.3622746E-01-0.991E-04
 d Force = 0.6652321E+00[ 0.467E+00, 0.863E+00]  d Ewald  = 0.6652674E+00-0.353E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.074579    0.884306
  FORCE total and by dimension   15.316627    4.833969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.787142  see above
  kinetic energy EKIN   =         8.634235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152907 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3389: real time      0.3745
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135848.66 KBytes
  max/ min on nodes  :       7005.38       4324.54

    ORTHCH:  cpu time      0.3403: real time      0.3421
     LOOP+:  cpu time     11.3180: real time     11.4365


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9455: real time      3.9705
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0758: real time      4.1018

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4267384E-01  (-0.1519125E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1309364 magnetization 

  free energy =  -0.179782980312E+04  energy without entropy=  -0.179782975764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.1926: real time      1.2008
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1023007E-02  (-0.1094745E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1312326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.179783082613E+04  energy without entropy=  -0.179783078243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.3654: real time      1.3751
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0666: real time      0.0670
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9943: real time      2.0076

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.2304896E-03  (-0.2363113E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1315136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645  0.6645

  free energy =  -0.179783105662E+04  energy without entropy=  -0.179783101292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0901
    SETDIJ:  cpu time      0.0131: real time      0.0142
    EDDIAG:  cpu time      0.5467: real time      0.5496
  RMM-DIIS:  cpu time      0.8670: real time      0.8728
    ORTHCH:  cpu time      0.1338: real time      0.1391
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.6537: real time      1.6693

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.9893774E-05  (-0.2938535E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1315136 magnetization 

  free energy =  -0.179783106651E+04  energy without entropy=  -0.179783102240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0591
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.83106651 eV

  energy  without entropy=    -1797.83102240  energy(sigma->0) =    -1797.83104446
 
 d Force = 0.4378124E-01[ 0.127E-01, 0.748E-01]  d Energy = 0.4392410E-01-0.143E-03
 d Force = 0.9022962E+00[ 0.702E+00, 0.110E+01]  d Ewald  = 0.9023505E+00-0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.967332    0.882842
  FORCE total and by dimension   15.291277    4.780892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.831067  see above
  kinetic energy EKIN   =         8.677888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153178 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3281: real time      0.3893
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135843.09 KBytes
  max/ min on nodes  :       7006.38       4324.90

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.2387: real time     11.3782


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8883: real time      3.9138
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0190: real time      4.0454

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4777158E-01  (-0.1714677E-02)
 number of electron    1199.9999939 magnetization 
 augmentation part      -32.1274038 magnetization 

  free energy =  -0.179787882820E+04  energy without entropy=  -0.179787872582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0631
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4062: real time      0.4085
  RMM-DIIS:  cpu time      1.2333: real time      1.2421
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0592: real time      0.0594
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9127: real time      1.9286

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1148564E-02  (-0.1235587E-02)
 number of electron    1199.9999939 magnetization 
 augmentation part      -32.1282981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.179787997677E+04  energy without entropy=  -0.179787987306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3456: real time      0.3477
  RMM-DIIS:  cpu time      1.3666: real time      1.3768
    ORTHCH:  cpu time      0.1572: real time      0.1579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9990: real time      2.0128

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.2263706E-03  (-0.2371543E-03)
 number of electron    1199.9999939 magnetization 
 augmentation part      -32.1283409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263  0.7263

  free energy =  -0.179788020314E+04  energy without entropy=  -0.179788009974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3466: real time      0.3489
  RMM-DIIS:  cpu time      0.8670: real time      0.8730
    ORTHCH:  cpu time      0.1322: real time      0.1403
       DOS:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.4209: real time      1.4379

 eigenvalue-minimisations  :  1026
 total energy-change (2. order) :-0.1456123E-04  (-0.3310462E-04)
 number of electron    1199.9999939 magnetization 
 augmentation part      -32.1283409 magnetization 

  free energy =  -0.179788021770E+04  energy without entropy=  -0.179788011623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.88021770 eV

  energy  without entropy=    -1797.88011623  energy(sigma->0) =    -1797.88016696
 
 d Force = 0.4901361E-01[ 0.172E-01, 0.808E-01]  d Energy = 0.4915118E-01-0.138E-03
 d Force = 0.1129513E+01[ 0.927E+00, 0.133E+01]  d Ewald  = 0.1129591E+01-0.775E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.868491    0.880578
  FORCE total and by dimension   15.252057    4.724401
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.880218  see above
  kinetic energy EKIN   =         8.726776
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153441 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.3482: real time      0.3892
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135848.93 KBytes
  max/ min on nodes  :       7005.83       4323.77

    ORTHCH:  cpu time      0.3657: real time      0.3678
     LOOP+:  cpu time     11.0983: real time     11.2253


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.6454: real time      4.6721
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.7745: real time      4.8020

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5042070E-01  (-0.1487619E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1246822 magnetization 

  free energy =  -0.179793062384E+04  energy without entropy=  -0.179793043673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.2106: real time      1.2221
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8498: real time      1.8650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1213700E-02  (-0.1300027E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1251906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259

  free energy =  -0.179793183754E+04  energy without entropy=  -0.179793165719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.3847: real time      1.3946
    ORTHCH:  cpu time      0.1357: real time      0.1364
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0075: real time      2.0213

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.2658046E-03  (-0.2738895E-03)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1256241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490  0.6490

  free energy =  -0.179793210335E+04  energy without entropy=  -0.179793192203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4103: real time      0.4125
  RMM-DIIS:  cpu time      0.8717: real time      0.8829
    ORTHCH:  cpu time      0.1219: real time      0.9779
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4761: real time      2.3461

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1119077E-04  (-0.3358002E-04)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1256241 magnetization 

  free energy =  -0.179793211454E+04  energy without entropy=  -0.179793193129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6787: real time      0.6826
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.93211454 eV

  energy  without entropy=    -1797.93193129  energy(sigma->0) =    -1797.93202291
 
 d Force = 0.5169618E-01[ 0.191E-01, 0.843E-01]  d Energy = 0.5189684E-01-0.201E-03
 d Force = 0.1348719E+01[ 0.115E+01, 0.155E+01]  d Ewald  = 0.1348817E+01-0.984E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.777705    0.878566
  FORCE total and by dimension   15.217213    4.666082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.932115  see above
  kinetic energy EKIN   =         8.778382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153733 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.3351: real time      0.3744
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135854.60 KBytes
  max/ min on nodes  :       7007.53       4323.63

    ORTHCH:  cpu time      0.3755: real time      0.3776
     LOOP+:  cpu time     11.8477: real time     12.8250


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8839: real time      3.9085
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0132: real time      4.0387

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5089288E-01  (-0.2162762E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1222810 magnetization 

  free energy =  -0.179798299623E+04  energy without entropy=  -0.179798272739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3451: real time      0.3473
  RMM-DIIS:  cpu time      1.1971: real time      1.2054
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1413398E-02  (-0.1520886E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1230539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.179798440963E+04  energy without entropy=  -0.179798413541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      1.3725: real time      1.3823
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9907: real time      2.0042

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.2755957E-03  (-0.2882372E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1230517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159  0.7159

  free energy =  -0.179798468522E+04  energy without entropy=  -0.179798440973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      0.8955: real time      0.9018
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4547: real time      1.4644

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) :-0.1644740E-04  (-0.4091590E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1230517 magnetization 

  free energy =  -0.179798470167E+04  energy without entropy=  -0.179798443033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0607: real time      0.0619
    FORLOC:  cpu time      0.0378: real time      0.0379
    FORNL :  cpu time      0.6774: real time      0.6815
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0604: real time      0.0605
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.98470167 eV

  energy  without entropy=    -1797.98443033  energy(sigma->0) =    -1797.98456600
 
 d Force = 0.5232873E-01[ 0.192E-01, 0.855E-01]  d Energy = 0.5258713E-01-0.258E-03
 d Force = 0.1563034E+01[ 0.136E+01, 0.177E+01]  d Ewald  = 0.1563153E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.806837    0.876831
  FORCE total and by dimension   15.187156    4.604274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.984702  see above
  kinetic energy EKIN   =         8.830665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154037 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   223.798
 mean temperature <T/S>/<1/S>  :   223.798

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.3817: real time      0.4228
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135859.64 KBytes
  max/ min on nodes  :       7008.84       4323.39

    ORTHCH:  cpu time      0.3818: real time      0.3839
     LOOP+:  cpu time     11.0873: real time     11.2169


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7847: real time      3.8092
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9174: real time      3.9430

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5004584E-01  (-0.2017351E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1199028 magnetization 

  free energy =  -0.179803473106E+04  energy without entropy=  -0.179803440023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0630
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.1954: real time      1.2039
    ORTHCH:  cpu time      0.1582: real time      0.1589
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8365: real time      1.8507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1502043E-02  (-0.1638041E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1203959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.179803623310E+04  energy without entropy=  -0.179803591147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.4321: real time      0.4345
  RMM-DIIS:  cpu time      1.3659: real time      1.3753
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0688: real time      2.0835

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.2999484E-03  (-0.3074716E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1208375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7417
  0.7417  0.7417

  free energy =  -0.179803653305E+04  energy without entropy=  -0.179803620810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0921: real time      0.0926
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      0.9181: real time      0.9267
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5092: real time      1.5213

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.1548949E-04  (-0.4670616E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1208375 magnetization 

  free energy =  -0.179803654854E+04  energy without entropy=  -0.179803621742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0591
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6816: real time      0.6855
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03654854 eV

  energy  without entropy=    -1798.03621742  energy(sigma->0) =    -1798.03638298
 
 d Force = 0.5164010E-01[ 0.181E-01, 0.852E-01]  d Energy = 0.5184687E-01-0.207E-03
 d Force = 0.1775378E+01[ 0.157E+01, 0.198E+01]  d Ewald  = 0.1775517E+01-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.058049    0.875963
  FORCE total and by dimension   15.172126    4.534679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.036549  see above
  kinetic energy EKIN   =         8.882319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154229 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.3361: real time      0.3726
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135856.58 KBytes
  max/ min on nodes  :       7009.08       4325.10

    ORTHCH:  cpu time      0.3404: real time      0.3424
     LOOP+:  cpu time     11.0459: real time     11.1692


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      4.0280: real time      4.0535
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1562: real time      4.1826

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4875309E-01  (-0.1854121E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1174797 magnetization 

  free energy =  -0.179808528614E+04  energy without entropy=  -0.179808494744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.1911: real time      1.1993
    ORTHCH:  cpu time      0.1416: real time      0.1423
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8386: real time      1.8505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1602517E-02  (-0.1732730E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1186501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  0.6448

  free energy =  -0.179808688866E+04  energy without entropy=  -0.179808655029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3478: real time      0.3499
  RMM-DIIS:  cpu time      1.3959: real time      1.4085
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0152: real time      2.0314

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3184757E-03  (-0.3393206E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1187071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179808720714E+04  energy without entropy=  -0.179808686533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      0.9063: real time      0.9127
    ORTHCH:  cpu time      0.1350: real time      0.1397
       DOS:  cpu time      0.0006: real time      0.0096
    --------------------------------------------
      LOOP:  cpu time      1.4619: real time      1.4847

 eigenvalue-minimisations  :  1087
 total energy-change (2. order) :-0.1732278E-04  (-0.4213055E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1187071 magnetization 

  free energy =  -0.179808722446E+04  energy without entropy=  -0.179808688307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7228: real time      0.7269
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.08722446 eV

  energy  without entropy=    -1798.08688307  energy(sigma->0) =    -1798.08705376
 
 d Force = 0.5043879E-01[ 0.167E-01, 0.842E-01]  d Energy = 0.5067592E-01-0.237E-03
 d Force = 0.1988604E+01[ 0.179E+01, 0.219E+01]  d Ewald  = 0.1988759E+01-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.259852    0.875484
  FORCE total and by dimension   15.163832    4.456566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.087224  see above
  kinetic energy EKIN   =         8.932816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154408 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.3366: real time      0.3737
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135860.70 KBytes
  max/ min on nodes  :       7009.23       4325.81

    ORTHCH:  cpu time      0.3405: real time      0.3424
     LOOP+:  cpu time     11.2204: real time     11.3473


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9354: real time      3.9608
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0658: real time      4.0921

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4755361E-01  (-0.2145866E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1162392 magnetization 

  free energy =  -0.179813476075E+04  energy without entropy=  -0.179813446650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3515: real time      0.3539
  RMM-DIIS:  cpu time      1.1893: real time      1.1975
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8131: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742398E-02  (-0.1835262E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1164363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.179813650315E+04  energy without entropy=  -0.179813621029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3527: real time      0.3548
  RMM-DIIS:  cpu time      1.4695: real time      1.4840
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0902: real time      2.1084

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.3196765E-03  (-0.3302913E-03)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1167556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551  0.6551

  free energy =  -0.179813682283E+04  energy without entropy=  -0.179813652638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0635
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3538: real time      0.3560
  RMM-DIIS:  cpu time      0.9199: real time      0.9265
    ORTHCH:  cpu time      0.1375: real time      0.1383
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.4863: real time      1.4991

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.2667287E-04  (-0.4532093E-04)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1167556 magnetization 

  free energy =  -0.179813684950E+04  energy without entropy=  -0.179813655052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6873: real time      0.6914
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.13684950 eV

  energy  without entropy=    -1798.13655052  energy(sigma->0) =    -1798.13670001
 
 d Force = 0.4940047E-01[ 0.155E-01, 0.833E-01]  d Energy = 0.4962504E-01-0.225E-03
 d Force = 0.2203648E+01[ 0.200E+01, 0.240E+01]  d Ewald  = 0.2203822E+01-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.401827    0.875145
  FORCE total and by dimension   15.157951    4.360547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.136849  see above
  kinetic energy EKIN   =         8.982310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154540 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.3552: real time      0.3618
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135872.71 KBytes
  max/ min on nodes  :       7010.44       4325.64

    ORTHCH:  cpu time      0.3395: real time      0.3413
     LOOP+:  cpu time     11.1911: real time     11.2778


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.8646: real time      3.8892
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9948: real time      4.0204

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4699107E-01  (-0.1914235E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1139223 magnetization 

  free energy =  -0.179818381389E+04  energy without entropy=  -0.179818359225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      1.1934: real time      1.2015
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738727E-02  (-0.1865566E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1149015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.179818555262E+04  energy without entropy=  -0.179818533368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3529: real time      0.3551
  RMM-DIIS:  cpu time      1.3459: real time      1.3551
    ORTHCH:  cpu time      0.1475: real time      0.1482
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0877: real time      0.0880
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0099: real time      2.0230

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.2818828E-03  (-0.3036223E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1148960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  0.8061  0.8061

  free energy =  -0.179818583450E+04  energy without entropy=  -0.179818561317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0879
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.4056: real time      0.4081
  RMM-DIIS:  cpu time      0.9251: real time      0.9315
    ORTHCH:  cpu time      0.1338: real time      0.1411
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5635: real time      1.5805

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.1948334E-04  (-0.4411659E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1148960 magnetization 

  free energy =  -0.179818585399E+04  energy without entropy=  -0.179818563203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6823
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.18585399 eV

  energy  without entropy=    -1798.18563203  energy(sigma->0) =    -1798.18574301
 
 d Force = 0.4883008E-01[ 0.148E-01, 0.829E-01]  d Energy = 0.4900449E-01-0.174E-03
 d Force = 0.2420428E+01[ 0.222E+01, 0.262E+01]  d Ewald  = 0.2420623E+01-0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.457845    0.873749
  FORCE total and by dimension   15.133773    4.245822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.185854  see above
  kinetic energy EKIN   =         9.031229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154625 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.3385: real time      0.3760
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135872.59 KBytes
  max/ min on nodes  :       7012.55       4323.69

    ORTHCH:  cpu time      0.3828: real time      0.3848
     LOOP+:  cpu time     11.1368: real time     11.2546


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8090: real time      3.8361
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9398: real time      3.9677

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4641438E-01  (-0.1725483E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1123910 magnetization 

  free energy =  -0.179823224889E+04  energy without entropy=  -0.179823211162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3530: real time      0.3551
  RMM-DIIS:  cpu time      1.1930: real time      1.2013
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8158: real time      1.8279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939228E-02  (-0.2018140E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1129269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.179823418811E+04  energy without entropy=  -0.179823405834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3461: real time      0.3482
  RMM-DIIS:  cpu time      1.3986: real time      1.4081
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0146: real time      2.0279

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.3150602E-03  (-0.3251489E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1131221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489  0.6489

  free energy =  -0.179823450317E+04  energy without entropy=  -0.179823437169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      0.9289: real time      0.9357
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4928: real time      1.5036

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.3235585E-04  (-0.5075861E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1131221 magnetization 

  free energy =  -0.179823453553E+04  energy without entropy=  -0.179823440112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6812: real time      0.6853
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.23453553 eV

  energy  without entropy=    -1798.23440112  energy(sigma->0) =    -1798.23446833
 
 d Force = 0.4855416E-01[ 0.143E-01, 0.828E-01]  d Energy = 0.4868154E-01-0.127E-03
 d Force = 0.2636177E+01[ 0.244E+01, 0.283E+01]  d Ewald  = 0.2636392E+01-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.417086    0.871295
  FORCE total and by dimension   15.091269    4.139593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.234536  see above
  kinetic energy EKIN   =         9.079858
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154678 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.3508: real time      0.3580
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135875.11 KBytes
  max/ min on nodes  :       7012.36       4321.87

    ORTHCH:  cpu time      0.3353: real time      0.3373
     LOOP+:  cpu time     10.9839: real time     11.0682


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9067: real time      3.9314
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0375: real time      4.0631

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4564899E-01  (-0.1860642E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.1101917 magnetization 

  free energy =  -0.179828015216E+04  energy without entropy=  -0.179828008615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.1962: real time      1.2045
    ORTHCH:  cpu time      0.1353: real time      0.1363
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2181308E-02  (-0.2284245E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.1111903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  0.5374

  free energy =  -0.179828233347E+04  energy without entropy=  -0.179828226657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.4159: real time      1.4262
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0367: real time      2.0504

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4377380E-03  (-0.4539474E-03)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.1114625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424  0.6424

  free energy =  -0.179828277121E+04  energy without entropy=  -0.179828270328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      0.9290: real time      0.9361
    ORTHCH:  cpu time      0.1542: real time      0.1552
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.5068: real time      1.5195

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.2287693E-04  (-0.5396202E-04)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.1114625 magnetization 

  free energy =  -0.179828279409E+04  energy without entropy=  -0.179828272600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0867: real time      0.0871
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7300: real time      0.7343
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.28279409 eV

  energy  without entropy=    -1798.28272600  energy(sigma->0) =    -1798.28276004
 
 d Force = 0.4810701E-01[ 0.133E-01, 0.829E-01]  d Energy = 0.4825856E-01-0.152E-03
 d Force = 0.2846840E+01[ 0.265E+01, 0.304E+01]  d Ewald  = 0.2847079E+01-0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.265801    0.867099
  FORCE total and by dimension   15.018602    4.013445
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.282794  see above
  kinetic energy EKIN   =         9.127999
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154795 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.012
    WAVPRE:  cpu time      0.3475: real time      0.3583
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135866.48 KBytes
  max/ min on nodes  :       7012.72       4318.91

    ORTHCH:  cpu time      0.3367: real time      0.3399
     LOOP+:  cpu time     11.1932: real time     11.2817


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.9675: real time      3.9931
       DOS:  cpu time      0.0163: real time      0.0163
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1302: real time      4.1568

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.4442325E-01  (-0.2599189E-02)
 number of electron    1199.9999946 magnetization 
 augmentation part      -32.1090049 magnetization 

  free energy =  -0.179832719445E+04  energy without entropy=  -0.179832716658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0901
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.1926: real time      1.2010
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8462: real time      1.8584

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2300615E-02  (-0.2459527E-02)
 number of electron    1199.9999946 magnetization 
 augmentation part      -32.1096738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4243
  0.4243

  free energy =  -0.179832949507E+04  energy without entropy=  -0.179832946885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.4434: real time      1.4535
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0652: real time      2.0789

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4190386E-03  (-0.4266020E-03)
 number of electron    1199.9999946 magnetization 
 augmentation part      -32.1098861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.179832991411E+04  energy without entropy=  -0.179832988752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      0.9562: real time      0.9697
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5165: real time      1.5333

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1609395E-04  (-0.6235555E-04)
 number of electron    1199.9999946 magnetization 
 augmentation part      -32.1098861 magnetization 

  free energy =  -0.179832993020E+04  energy without entropy=  -0.179832990206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6801: real time      0.6841
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.32993020 eV

  energy  without entropy=    -1798.32990206  energy(sigma->0) =    -1798.32991613
 
 d Force = 0.4687964E-01[ 0.115E-01, 0.822E-01]  d Energy = 0.4713612E-01-0.256E-03
 d Force = 0.3046835E+01[ 0.285E+01, 0.325E+01]  d Ewald  = 0.3047080E+01-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.008636    0.862129
  FORCE total and by dimension   14.932519    3.807517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.329930  see above
  kinetic energy EKIN   =         9.174885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155045 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3338: real time      0.3822
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135865.34 KBytes
  max/ min on nodes  :       7013.27       4318.06

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2625: real time     11.3916


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.9070: real time      3.9315
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0558: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0408: real time      4.0663

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4155451E-01  (-0.2925251E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1067495 magnetization 

  free energy =  -0.179837146862E+04  energy without entropy=  -0.179837145923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3530: real time      0.3551
  RMM-DIIS:  cpu time      1.1902: real time      1.1985
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2420948E-02  (-0.2516674E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1081717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4612
  0.4612

  free energy =  -0.179837388956E+04  energy without entropy=  -0.179837388078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3436: real time      0.3458
  RMM-DIIS:  cpu time      1.3650: real time      1.3747
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9811: real time      1.9944

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.3646767E-03  (-0.3783276E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1084818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  0.7129  0.7129

  free energy =  -0.179837425424E+04  energy without entropy=  -0.179837424530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      0.9767: real time      0.9839
    ORTHCH:  cpu time      0.1411: real time      0.1417
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5383: real time      1.5488

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.2538816E-04  (-0.5885769E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1084818 magnetization 

  free energy =  -0.179837427963E+04  energy without entropy=  -0.179837427029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0604
    FORLOC:  cpu time      0.0378: real time      0.0379
    FORNL :  cpu time      0.6787: real time      0.6829
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0643: real time      0.0645
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.37427963 eV

  energy  without entropy=    -1798.37427029  energy(sigma->0) =    -1798.37427496
 
 d Force = 0.4424388E-01[ 0.798E-02, 0.805E-01]  d Energy = 0.4434943E-01-0.106E-03
 d Force = 0.3230701E+01[ 0.303E+01, 0.343E+01]  d Ewald  = 0.3230945E+01-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0815


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.646114    0.857046
  FORCE total and by dimension   14.844477    3.609967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.374280  see above
  kinetic energy EKIN   =         9.219118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155162 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.3574: real time      0.4065
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135871.56 KBytes
  max/ min on nodes  :       7014.15       4318.38

    ORTHCH:  cpu time      0.3952: real time      0.3973
     LOOP+:  cpu time     11.1749: real time     11.3039


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8583: real time      3.8831
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9908: real time      4.0165

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3700850E-01  (-0.2625039E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1059106 magnetization 

  free energy =  -0.179841126274E+04  energy without entropy=  -0.179841126034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0628
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3495: real time      0.3515
  RMM-DIIS:  cpu time      1.2204: real time      1.2316
    ORTHCH:  cpu time      0.1407: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8418: real time      1.8592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2475266E-02  (-0.2505796E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1067929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4820
  0.4820

  free energy =  -0.179841373800E+04  energy without entropy=  -0.179841373558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.3828: real time      1.3924
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0002: real time      2.0136

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3988660E-03  (-0.4095675E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1071936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686  0.6686

  free energy =  -0.179841413687E+04  energy without entropy=  -0.179841413439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3460: real time      0.3481
  RMM-DIIS:  cpu time      0.9853: real time      0.9922
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0005: real time      0.0186
    --------------------------------------------
      LOOP:  cpu time      1.5400: real time      1.5704

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.4043325E-04  (-0.6001765E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1071936 magnetization 

  free energy =  -0.179841417730E+04  energy without entropy=  -0.179841417476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6782: real time      0.6822
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41417730 eV

  energy  without entropy=    -1798.41417476  energy(sigma->0) =    -1798.41417603
 
 d Force = 0.3977796E-01[ 0.270E-02, 0.769E-01]  d Energy = 0.3989767E-01-0.120E-03
 d Force = 0.3393035E+01[ 0.319E+01, 0.360E+01]  d Ewald  = 0.3393264E+01-0.229E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.198040    0.853451
  FORCE total and by dimension   14.782213    3.534861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.414177  see above
  kinetic energy EKIN   =         9.258901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155276 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.3360: real time      0.3725
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135878.94 KBytes
  max/ min on nodes  :       7015.91       4318.41

    ORTHCH:  cpu time      0.3392: real time      0.3410
     LOOP+:  cpu time     11.0795: real time     11.2143


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      4.0907: real time      4.1172
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.2201: real time      4.2474

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3087520E-01  (-0.2521315E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1045238 magnetization 

  free energy =  -0.179844501207E+04  energy without entropy=  -0.179844501148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1071: real time      0.1077
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3450: real time      0.3472
  RMM-DIIS:  cpu time      1.1925: real time      1.2005
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8556: real time      1.8675

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2582137E-02  (-0.2664090E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1059002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  0.8020

  free energy =  -0.179844759421E+04  energy without entropy=  -0.179844759364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.4203: real time      1.4331
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0368: real time      2.0533

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4622449E-03  (-0.4722401E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1061554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9920
  0.9920  0.9920

  free energy =  -0.179844805645E+04  energy without entropy=  -0.179844805587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3453: real time      0.3476
  RMM-DIIS:  cpu time      0.9321: real time      0.9446
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.4911: real time      1.5071

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.5046071E-04  (-0.6692316E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1061554 magnetization 

  free energy =  -0.179844810691E+04  energy without entropy=  -0.179844810630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0581
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.7295: real time      0.7336
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.44810691 eV

  energy  without entropy=    -1798.44810630  energy(sigma->0) =    -1798.44810661
 
 d Force = 0.3396685E-01[-0.369E-02, 0.716E-01]  d Energy = 0.3392961E-01 0.372E-04
 d Force = 0.3529642E+01[ 0.332E+01, 0.374E+01]  d Ewald  = 0.3529840E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.770405    0.852194
  FORCE total and by dimension   14.760430    3.594178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.448107  see above
  kinetic energy EKIN   =         9.292910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155197 eV

  maximum distance moved by ions :      0.33E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   235.407
 mean temperature <T/S>/<1/S>  :   235.407

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3565: real time      0.3887
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135884.83 KBytes
  max/ min on nodes  :       7017.44       4316.76

    ORTHCH:  cpu time      0.3393: real time      0.3412
     LOOP+:  cpu time     11.3813: real time     11.5062


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.9289: real time      3.9545
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0586: real time      4.0854

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2440564E-01  (-0.2667097E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1039355 magnetization 

  free energy =  -0.179847246209E+04  energy without entropy=  -0.179847246197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.1921: real time      1.2006
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2743250E-02  (-0.2850551E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1051161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8238
  0.8238

  free energy =  -0.179847520534E+04  energy without entropy=  -0.179847520523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.4247: real time      1.4350
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0470: real time      2.0608

 eigenvalue-minimisations  :  1687
 total energy-change (2. order) :-0.4025180E-03  (-0.4134228E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1053303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  0.7892  0.7892

  free energy =  -0.179847560786E+04  energy without entropy=  -0.179847560774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      0.9814: real time      0.9891
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5386: real time      1.5496

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.5352762E-04  (-0.7037551E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1053303 magnetization 

  free energy =  -0.179847566139E+04  energy without entropy=  -0.179847566126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6866: real time      0.6909
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.47566139 eV

  energy  without entropy=    -1798.47566126  energy(sigma->0) =    -1798.47566133
 
 d Force = 0.2765477E-01[-0.103E-01, 0.656E-01]  d Energy = 0.2755447E-01 0.100E-03
 d Force = 0.3637709E+01[ 0.342E+01, 0.385E+01]  d Ewald  = 0.3637875E+01-0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0901


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.842036    0.854538
  FORCE total and by dimension   14.801041    3.653273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.475661  see above
  kinetic energy EKIN   =         9.320663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154998 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3386: real time      0.3689
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135886.74 KBytes
  max/ min on nodes  :       7020.34       4314.49

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.1715: real time     11.2904


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.0419: real time      4.0688
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1734: real time      4.2013

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1893238E-01  (-0.1653916E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1030459 magnetization 

  free energy =  -0.179849454024E+04  energy without entropy=  -0.179849454022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3478: real time      0.3511
  RMM-DIIS:  cpu time      1.1917: real time      1.2000
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2455202E-02  (-0.2470042E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1040809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5421
  0.5421

  free energy =  -0.179849699544E+04  energy without entropy=  -0.179849699542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.4766: real time      1.4878
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.0977: real time      2.1125

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4356775E-03  (-0.4495285E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1045774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4241
  0.4241  0.4241

  free energy =  -0.179849743112E+04  energy without entropy=  -0.179849743110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      0.9193: real time      0.9330
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4995: real time      1.5167

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.5351326E-04  (-0.5862876E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1045774 magnetization 

  free energy =  -0.179849748463E+04  energy without entropy=  -0.179849748461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6780: real time      0.6821
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.49748463 eV

  energy  without entropy=    -1798.49748461  energy(sigma->0) =    -1798.49748462
 
 d Force = 0.2196268E-01[-0.159E-01, 0.598E-01]  d Energy = 0.2182325E-01 0.139E-03
 d Force = 0.3714761E+01[ 0.349E+01, 0.394E+01]  d Ewald  = 0.3714890E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0846


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.903274    0.859903
  FORCE total and by dimension   14.893957    3.708732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.497485  see above
  kinetic energy EKIN   =         9.342769
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154715 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3642: real time      0.4027
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135877.46 KBytes
  max/ min on nodes  :       7021.16       4313.14

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.3216: real time     11.4449


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9813: real time      4.0064
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1128: real time      4.1389

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1517946E-01  (-0.2492848E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1031033 magnetization 

  free energy =  -0.179851261058E+04  energy without entropy=  -0.179851261058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3469: real time      0.3492
  RMM-DIIS:  cpu time      1.2064: real time      1.2145
    ORTHCH:  cpu time      0.1579: real time      0.1586
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8620: real time      1.8739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2432699E-02  (-0.2476293E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1038799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0417
  0.0417

  free energy =  -0.179851504328E+04  energy without entropy=  -0.179851504328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0718
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.3562: real time      1.3658
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9867: real time      2.0002

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.3699454E-03  (-0.3738457E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1042167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0425
  0.0425  0.0425

  free energy =  -0.179851541323E+04  energy without entropy=  -0.179851541322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      0.9580: real time      0.9648
    ORTHCH:  cpu time      0.1398: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5193: real time      1.5293

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.5281017E-04  (-0.5749964E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1042167 magnetization 

  free energy =  -0.179851546604E+04  energy without entropy=  -0.179851546603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0619
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6824: real time      0.6863
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.51546604 eV

  energy  without entropy=    -1798.51546603  energy(sigma->0) =    -1798.51546604
 
 d Force = 0.1794044E-01[-0.195E-01, 0.553E-01]  d Energy = 0.1798141E-01-0.410E-04
 d Force = 0.3758992E+01[ 0.353E+01, 0.399E+01]  d Ewald  = 0.3759090E+01-0.983E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.965950    0.867457
  FORCE total and by dimension   15.024792    3.761439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.515466  see above
  kinetic energy EKIN   =         9.360873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154593 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.3365: real time      0.3719
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135886.42 KBytes
  max/ min on nodes  :       7020.90       4312.35

    ORTHCH:  cpu time      0.3399: real time      0.3418
     LOOP+:  cpu time     11.1919: real time     11.3042


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0161: real time      4.0422
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1465: real time      4.1735

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1370502E-01  (-0.1855254E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1030187 magnetization 

  free energy =  -0.179852911825E+04  energy without entropy=  -0.179852911825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      1.1996: real time      1.2086
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0574: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8232: real time      1.8360

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2190023E-02  (-0.2423480E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1031223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5306
  0.5306

  free energy =  -0.179853130827E+04  energy without entropy=  -0.179853130827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.3905: real time      1.4003
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0101: real time      2.0236

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4589057E-03  (-0.4483885E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1033511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1734
  0.7947  1.5521

  free energy =  -0.179853176718E+04  energy without entropy=  -0.179853176717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0634
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.2073: real time      1.2160
    ORTHCH:  cpu time      0.1349: real time      0.1355
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8265: real time      1.8418

 eigenvalue-minimisations  :  1482
 total energy-change (2. order) :-0.1275226E-03  (-0.1366877E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1036917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1228
  1.4860  1.4860  0.3965

  free energy =  -0.179853189470E+04  energy without entropy=  -0.179853189470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      0.8115: real time      0.8173
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3718: real time      1.3810

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.6609495E-04  (-0.2641942E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1036917 magnetization 

  free energy =  -0.179853182860E+04  energy without entropy=  -0.179853182860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6821: real time      0.6861
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53182860 eV

  energy  without entropy=    -1798.53182860  energy(sigma->0) =    -1798.53182860
 
 d Force = 0.1606135E-01[-0.209E-01, 0.530E-01]  d Energy = 0.1636256E-01-0.301E-03
 d Force = 0.3767881E+01[ 0.353E+01, 0.400E+01]  d Ewald  = 0.3767969E+01-0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.142393    0.875268
  FORCE total and by dimension   15.160086    3.912037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.531829  see above
  kinetic energy EKIN   =         9.377061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154768 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.3508: real time      0.3589
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135883.49 KBytes
  max/ min on nodes  :       7020.73       4310.44

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     12.9028: real time     12.9999


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9252: real time      3.9499
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.0566: real time      4.0823

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1439285E-01  (-0.2240268E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1013857 magnetization 

  free energy =  -0.179854628755E+04  energy without entropy=  -0.179854628755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.2602: real time      1.2686
    ORTHCH:  cpu time      0.1345: real time      0.1351
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8818: real time      1.8938

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655662E-02  (-0.3170850E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1032124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2630
  1.2630

  free energy =  -0.179854794321E+04  energy without entropy=  -0.179854794321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0969
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3463: real time      0.3484
  RMM-DIIS:  cpu time      1.3951: real time      1.4051
    ORTHCH:  cpu time      0.1372: real time      0.1380
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0481: real time      2.0619

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.6018157E-03  (-0.6197446E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1034876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  1.1191  1.6346

  free energy =  -0.179854854503E+04  energy without entropy=  -0.179854854503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.1518: real time      1.1673
    ORTHCH:  cpu time      0.1338: real time      0.1344
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7692: real time      1.7882

 eigenvalue-minimisations  :  1391
 total energy-change (2. order) : 0.1520568E-04  (-0.1034578E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1029020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3051
  2.0695  0.9229  0.9229

  free energy =  -0.179854852982E+04  energy without entropy=  -0.179854852982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      0.7933: real time      0.7991
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3543: real time      1.3634

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.1884117E-04  (-0.2205392E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1029020 magnetization 

  free energy =  -0.179854854866E+04  energy without entropy=  -0.179854854866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7161: real time      0.7201
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.54854866 eV

  energy  without entropy=    -1798.54854866  energy(sigma->0) =    -1798.54854866
 
 d Force = 0.1648088E-01[-0.196E-01, 0.526E-01]  d Energy = 0.1672006E-01-0.239E-03
 d Force = 0.3738119E+01[ 0.349E+01, 0.398E+01]  d Ewald  = 0.3738210E+01-0.904E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.295883    0.881582
  FORCE total and by dimension   15.269444    4.050755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.548549  see above
  kinetic energy EKIN   =         9.393594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154955 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.3359: real time      0.3781
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135890.02 KBytes
  max/ min on nodes  :       7021.46       4310.43

    ORTHCH:  cpu time      0.3403: real time      0.3424
     LOOP+:  cpu time     12.8558: real time     12.9899


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      4.0520: real time      4.0772
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1834: real time      4.2096

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1540831E-01  (-0.2622814E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1006448 magnetization 

  free energy =  -0.179856393813E+04  energy without entropy=  -0.179856393813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.1920: real time      1.2004
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2105466E-02  (-0.2527618E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1021644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9343
  0.9343

  free energy =  -0.179856604360E+04  energy without entropy=  -0.179856604360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3884: real time      0.3906
  RMM-DIIS:  cpu time      1.4475: real time      1.4577
    ORTHCH:  cpu time      0.1390: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1052: real time      2.1191

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4027735E-03  (-0.4475683E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1027794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2048
  1.2048  1.2048

  free energy =  -0.179856644637E+04  energy without entropy=  -0.179856644637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.0260: real time      1.0337
    ORTHCH:  cpu time      0.1428: real time      0.1439
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5917: real time      1.6029

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2746881E-04  (-0.7023897E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1027794 magnetization 

  free energy =  -0.179856647384E+04  energy without entropy=  -0.179856647384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0665: real time      0.0668
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6770: real time      0.6812
    FORCOR:  cpu time      0.1027: real time      0.1030
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56647384 eV

  energy  without entropy=    -1798.56647384  energy(sigma->0) =    -1798.56647384
 
 d Force = 0.1798809E-01[-0.183E-01, 0.543E-01]  d Energy = 0.1792518E-01 0.629E-04
 d Force = 0.3666400E+01[ 0.341E+01, 0.392E+01]  d Ewald  = 0.3666513E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0840


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.371568    0.885397
  FORCE total and by dimension   15.335524    4.111781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.566474  see above
  kinetic energy EKIN   =         9.411526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154948 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.3387: real time      0.3735
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135887.69 KBytes
  max/ min on nodes  :       7023.06       4310.76

    ORTHCH:  cpu time      0.3372: real time      0.3391
     LOOP+:  cpu time     11.4078: real time     11.5251


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.1881: real time      4.2162
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.3193: real time      4.3483

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.1530736E-01  (-0.2569276E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1004914 magnetization 

  free energy =  -0.179858175373E+04  energy without entropy=  -0.179858175373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.1910: real time      1.2013
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8076: real time      1.8215

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2144835E-02  (-0.2221258E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1018407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4564
  0.4564

  free energy =  -0.179858389856E+04  energy without entropy=  -0.179858389856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.3764: real time      1.3887
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0000: real time      2.0159

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.3398066E-03  (-0.3382989E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1023751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  0.7227  0.7227

  free energy =  -0.179858423837E+04  energy without entropy=  -0.179858423837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3552: real time      0.3576
  RMM-DIIS:  cpu time      0.9013: real time      0.9129
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4931: real time      1.5083

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.4255377E-04  (-0.5338380E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1023751 magnetization 

  free energy =  -0.179858428093E+04  energy without entropy=  -0.179858428093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7180: real time      0.7221
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.58428093 eV

  energy  without entropy=    -1798.58428093  energy(sigma->0) =    -1798.58428093
 
 d Force = 0.1794393E-01[-0.193E-01, 0.552E-01]  d Energy = 0.1780708E-01 0.137E-03
 d Force = 0.3549075E+01[ 0.329E+01, 0.381E+01]  d Ewald  = 0.3549224E+01-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0935: 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     4.358366    0.885773
  FORCE total and by dimension   15.342045    4.084711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.584281  see above
  kinetic energy EKIN   =         9.429296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154985 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.973
    WAVPRE:  cpu time      0.3369: real time      0.3781
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135887.73 KBytes
  max/ min on nodes  :       7024.05       4308.46

    ORTHCH:  cpu time      0.3391: real time      0.3409
     LOOP+:  cpu time     11.3834: real time     11.5108


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8608: real time      3.8855
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9978: real time      4.0237

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1205417E-01  (-0.2340091E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1001769 magnetization 

  free energy =  -0.179859629254E+04  energy without entropy=  -0.179859629254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0852
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.2183: real time      1.2268
    ORTHCH:  cpu time      0.1549: real time      0.1556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8807: real time      1.8928

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1944868E-02  (-0.2112759E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1016773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544

  free energy =  -0.179859823741E+04  energy without entropy=  -0.179859823741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.3523: real time      1.3619
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9752: real time      1.9885

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.3178236E-03  (-0.3192536E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1022834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9973
  0.9973  0.9973

  free energy =  -0.179859855524E+04  energy without entropy=  -0.179859855524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      0.9250: real time      0.9367
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4889: real time      1.5041

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) :-0.3621679E-04  (-0.5486343E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1022834 magnetization 

  free energy =  -0.179859859145E+04  energy without entropy=  -0.179859859145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6825
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59859145 eV

  energy  without entropy=    -1798.59859145  energy(sigma->0) =    -1798.59859145
 
 d Force = 0.1425600E-01[-0.243E-01, 0.528E-01]  d Energy = 0.1431053E-01-0.545E-04
 d Force = 0.3383473E+01[ 0.311E+01, 0.366E+01]  d Ewald  = 0.3383646E+01-0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.273511    0.883652
  FORCE total and by dimension   15.305303    3.986763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.598591  see above
  kinetic energy EKIN   =         9.443290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155301 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.962
    WAVPRE:  cpu time      0.3336: real time      0.3779
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135884.35 KBytes
  max/ min on nodes  :       7024.89       4305.57

    ORTHCH:  cpu time      0.3382: real time      0.3401
     LOOP+:  cpu time     11.0446: real time     11.1669


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      4.1259: real time      4.1523
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2587: real time      4.2861

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2876069E-02  (-0.1851679E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0989988 magnetization 

  free energy =  -0.179860143131E+04  energy without entropy=  -0.179860143131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.2063: real time      1.2156
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8283: real time      1.8413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2045750E-02  (-0.2186998E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1009667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8834
  0.8834

  free energy =  -0.179860347706E+04  energy without entropy=  -0.179860347706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.4000: real time      1.4100
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0200: real time      2.0337

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3980239E-03  (-0.3949736E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1018703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9064
  0.9064  0.9064

  free energy =  -0.179860387508E+04  energy without entropy=  -0.179860387508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0623
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4025: real time      0.4048
  RMM-DIIS:  cpu time      0.9268: real time      0.9337
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5396: real time      1.5528

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.4093496E-04  (-0.5273836E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1018703 magnetization 

  free energy =  -0.179860391601E+04  energy without entropy=  -0.179860391601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6796: real time      0.6838
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.60391601 eV

  energy  without entropy=    -1798.60391601  energy(sigma->0) =    -1798.60391601
 
 d Force = 0.5322226E-02[-0.350E-01, 0.457E-01]  d Energy = 0.5324561E-02-0.234E-05
 d Force = 0.3170978E+01[ 0.289E+01, 0.345E+01]  d Ewald  = 0.3171176E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.231058    0.880553
  FORCE total and by dimension   15.251631    3.882690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.603916  see above
  kinetic energy EKIN   =         9.448321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155595 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.954
    WAVPRE:  cpu time      0.3520: real time      0.3596
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135882.36 KBytes
  max/ min on nodes  :       7024.04       4304.66

    ORTHCH:  cpu time      0.3420: real time      0.3438
     LOOP+:  cpu time     11.3742: real time     11.4603


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.1585: real time      4.1842
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.2883: real time      4.3149

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1203933E-01  (-0.2282027E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1003061 magnetization 

  free energy =  -0.179859183575E+04  energy without entropy=  -0.179859183575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.1940: real time      1.2022
    ORTHCH:  cpu time      0.1400: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8259

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2058295E-02  (-0.2111313E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1010077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175

  free energy =  -0.179859389404E+04  energy without entropy=  -0.179859389404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4077: real time      0.4100
  RMM-DIIS:  cpu time      1.3832: real time      1.3929
    ORTHCH:  cpu time      0.1395: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0602: real time      2.0736

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.3264396E-03  (-0.3316397E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1014003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  0.7624  0.7624

  free energy =  -0.179859422048E+04  energy without entropy=  -0.179859422048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0940
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      0.9271: real time      0.9387
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5199: real time      1.5349

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.4350163E-04  (-0.4994533E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1014003 magnetization 

  free energy =  -0.179859426399E+04  energy without entropy=  -0.179859426399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7060: real time      0.7103
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59426399 eV

  energy  without entropy=    -1798.59426399  energy(sigma->0) =    -1798.59426399
 
 d Force =-0.9724268E-02[-0.521E-01, 0.326E-01]  d Energy =-0.9652029E-02-0.722E-04
 d Force = 0.2916850E+01[ 0.263E+01, 0.321E+01]  d Ewald  = 0.2917056E+01-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.245563    0.879068
  FORCE total and by dimension   15.225912    3.844090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.594264  see above
  kinetic energy EKIN   =         9.438357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155907 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   243.126
 mean temperature <T/S>/<1/S>  :   243.126

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.952
    WAVPRE:  cpu time      0.3450: real time      0.3863
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135880.48 KBytes
  max/ min on nodes  :       7022.93       4303.20

    ORTHCH:  cpu time      0.3385: real time      0.3406
     LOOP+:  cpu time     11.4247: real time     11.5448


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.1284: real time      4.1543
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2560: real time      4.2828

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.3229355E-01  (-0.2059180E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0992723 magnetization 

  free energy =  -0.179856192693E+04  energy without entropy=  -0.179856192693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      1.1903: real time      1.1988
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8237

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861730E-02  (-0.1911736E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1006765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.179856378866E+04  energy without entropy=  -0.179856378866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      1.3482: real time      1.3578
    ORTHCH:  cpu time      0.1382: real time      0.1387
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9659: real time      1.9791

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.2957938E-03  (-0.2950602E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1013367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  0.7831  0.7831

  free energy =  -0.179856408445E+04  energy without entropy=  -0.179856408445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.9331: real time      0.9398
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4941: real time      1.5048

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.3837814E-04  (-0.4768340E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1013367 magnetization 

  free energy =  -0.179856412283E+04  energy without entropy=  -0.179856412283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7160: real time      0.7203
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56412283 eV

  energy  without entropy=    -1798.56412283  energy(sigma->0) =    -1798.56412283
 
 d Force =-0.3029138E-01[-0.743E-01, 0.137E-01]  d Energy =-0.3014115E-01-0.150E-03
 d Force = 0.2630971E+01[ 0.233E+01, 0.293E+01]  d Ewald  = 0.2631179E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.262967    0.880963
  FORCE total and by dimension   15.258727    3.839964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.564123  see above
  kinetic energy EKIN   =         9.407944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156179 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.957
    WAVPRE:  cpu time      0.3529: real time      0.3607
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135873.93 KBytes
  max/ min on nodes  :       7023.69       4303.08

    ORTHCH:  cpu time      0.3410: real time      0.3427
     LOOP+:  cpu time     11.2895: real time     11.3723


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9617: real time      3.9874
       DOS:  cpu time      0.0063: real time      0.0064
    CHARGE:  cpu time      0.0772: real time      0.0781
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1177: real time      4.1450

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5646561E-01  (-0.2061297E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0996421 magnetization 

  free energy =  -0.179850761884E+04  energy without entropy=  -0.179850761884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0859
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3656: real time      0.3680
  RMM-DIIS:  cpu time      1.2387: real time      1.2506
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8989: real time      1.9164

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851359E-02  (-0.1889853E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1008933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5153
  0.5153

  free energy =  -0.179850947020E+04  energy without entropy=  -0.179850947020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3484: real time      0.3508
  RMM-DIIS:  cpu time      1.3395: real time      1.3492
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9588: real time      1.9724

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.2876931E-03  (-0.2914254E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1014662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8227
  0.8227  0.8227

  free energy =  -0.179850975789E+04  energy without entropy=  -0.179850975789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      0.9247: real time      0.9312
    ORTHCH:  cpu time      0.1347: real time      0.1353
       DOS:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.4850: real time      1.4951

 eigenvalue-minimisations  :  1089
 total energy-change (2. order) :-0.3617584E-04  (-0.4829839E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1014662 magnetization 

  free energy =  -0.179850979407E+04  energy without entropy=  -0.179850979407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7065: real time      0.7107
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.50979407 eV

  energy  without entropy=    -1798.50979407  energy(sigma->0) =    -1798.50979407
 
 d Force =-0.5445973E-01[-0.994E-01,-0.949E-02]  d Energy =-0.5432876E-01-0.131E-03
 d Force = 0.2327557E+01[ 0.203E+01, 0.263E+01]  d Ewald  = 0.2327757E+01-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.288837    0.888044
  FORCE total and by dimension   15.381365    3.893053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.509794  see above
  kinetic energy EKIN   =         9.353539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156255 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.970
    WAVPRE:  cpu time      0.3359: real time      0.3786
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135872.20 KBytes
  max/ min on nodes  :       7024.30       4303.44

    ORTHCH:  cpu time      0.3368: real time      0.3387
     LOOP+:  cpu time     11.1920: real time     11.3151


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0125
     EDDAV:  cpu time      4.0781: real time      4.1036
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2082: real time      4.2347

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.8157671E-01  (-0.2208743E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1004757 magnetization 

  free energy =  -0.179842818118E+04  energy without entropy=  -0.179842818118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3477: real time      0.3506
  RMM-DIIS:  cpu time      1.1891: real time      1.1993
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8275: real time      1.8423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1842993E-02  (-0.1891382E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1011917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.179843002418E+04  energy without entropy=  -0.179843002418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.3896: real time      1.3997
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0086: real time      2.0224

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.3402295E-03  (-0.3437100E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1015706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8976
  0.8976  0.8976

  free energy =  -0.179843036441E+04  energy without entropy=  -0.179843036441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      0.9626: real time      0.9693
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5233: real time      1.5333

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) :-0.3619600E-04  (-0.4754416E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1015706 magnetization 

  free energy =  -0.179843040060E+04  energy without entropy=  -0.179843040060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0586
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6823: real time      0.6865
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.43040060 eV

  energy  without entropy=    -1798.43040060  energy(sigma->0) =    -1798.43040060
 
 d Force =-0.7944779E-01[-0.125E+00,-0.342E-01]  d Energy =-0.7939347E-01-0.543E-04
 d Force = 0.2023744E+01[ 0.172E+01, 0.232E+01]  d Ewald  = 0.2023945E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.309958    0.900175
  FORCE total and by dimension   15.591487    3.944206
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.430401  see above
  kinetic energy EKIN   =         9.274329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156072 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3297: real time      0.3900
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135867.05 KBytes
  max/ min on nodes  :       7024.57       4302.22

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time     11.2737: real time     11.4377


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.8889: real time      3.9141
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0174: real time      4.0435

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1045920E+00  (-0.2694824E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1014373 magnetization 

  free energy =  -0.179832577243E+04  energy without entropy=  -0.179832577243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3442: real time      0.3464
  RMM-DIIS:  cpu time      1.2810: real time      1.2901
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0134: real time      0.0134
    CHARGE:  cpu time      0.0692: real time      0.0695
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9171: real time      1.9299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1983788E-02  (-0.2035515E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1018770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226

  free energy =  -0.179832775621E+04  energy without entropy=  -0.179832775621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      1.3743: real time      1.3845
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0126

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.3437802E-03  (-0.3453768E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1021358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  0.8291  0.8291

  free energy =  -0.179832809999E+04  energy without entropy=  -0.179832809999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3532
  RMM-DIIS:  cpu time      0.9719: real time      0.9791
    ORTHCH:  cpu time      0.1405: real time      0.1453
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5344: real time      1.5491

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.4244488E-04  (-0.5152873E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1021358 magnetization 

  free energy =  -0.179832814244E+04  energy without entropy=  -0.179832814244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0589
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6788: real time      0.6831
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.32814244 eV

  energy  without entropy=    -1798.32814244  energy(sigma->0) =    -1798.32814244
 
 d Force =-0.1022739E+00[-0.147E+00,-0.576E-01]  d Energy =-0.1022582E+00-0.157E-04
 d Force = 0.1737613E+01[ 0.144E+01, 0.203E+01]  d Ewald  = 0.1737826E+01-0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.421430    0.916487
  FORCE total and by dimension   15.874018    3.990862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.328142  see above
  kinetic energy EKIN   =         9.172458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155684 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3335: real time      0.3737
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135869.20 KBytes
  max/ min on nodes  :       7023.98       4300.45

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.1712: real time     11.3131


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0790
    SETDIJ:  cpu time      0.0293: real time      0.0294
     EDDAV:  cpu time      3.9170: real time      3.9427
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0874: real time      4.1142

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1223059E+00  (-0.2614384E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1031065 magnetization 

  free energy =  -0.179820579409E+04  energy without entropy=  -0.179820579409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.9694: real time      0.9749
    SETDIJ:  cpu time      0.3018: real time      0.3024
    EDDIAG:  cpu time      1.2067: real time      1.2422
  RMM-DIIS:  cpu time      1.1885: real time      1.1970
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8655: real time      3.9167

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926736E-02  (-0.1958474E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1027259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.179820772083E+04  energy without entropy=  -0.179820772082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3521: real time      0.3546
  RMM-DIIS:  cpu time      1.4204: real time      1.4361
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0448: real time      2.0644

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.3369265E-03  (-0.3357792E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1025915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646  0.6646

  free energy =  -0.179820805776E+04  energy without entropy=  -0.179820805775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3429: real time      0.3455
  RMM-DIIS:  cpu time      0.9532: real time      0.9601
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5074: real time      1.5180

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.4487124E-04  (-0.5021752E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1025915 magnetization 

  free energy =  -0.179820810263E+04  energy without entropy=  -0.179820810262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0545
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.6700: real time      0.6741
    FORCOR:  cpu time      0.1000: real time      0.1003
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.20810263 eV

  energy  without entropy=    -1798.20810262  energy(sigma->0) =    -1798.20810262
 
 d Force =-0.1201739E+00[-0.164E+00,-0.766E-01]  d Energy =-0.1200398E+00-0.134E-03
 d Force = 0.1485557E+01[ 0.120E+01, 0.177E+01]  d Ewald  = 0.1485793E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.829825    0.935053
  FORCE total and by dimension   16.195596    4.038083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.208103  see above
  kinetic energy EKIN   =         9.052795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155308 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.3674: real time      0.4067
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135876.52 KBytes
  max/ min on nodes  :       7022.77       4300.23

    ORTHCH:  cpu time      0.3405: real time      0.3425
     LOOP+:  cpu time     13.4453: real time     13.6056


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.0736: real time      4.0999
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.2042: real time      4.2313

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1336771E+00  (-0.2461793E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1037642 magnetization 

  free energy =  -0.179807438063E+04  energy without entropy=  -0.179807438061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      1.2001: real time      1.2085
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8189: real time      1.8310

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1864523E-02  (-0.1887623E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1036761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  0.4773

  free energy =  -0.179807624515E+04  energy without entropy=  -0.179807624513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      1.3842: real time      1.3940
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0052: real time      2.0186

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3316880E-03  (-0.3365574E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1035889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6050
  0.6050  0.6050

  free energy =  -0.179807657684E+04  energy without entropy=  -0.179807657682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3463: real time      0.3484
  RMM-DIIS:  cpu time      0.9166: real time      0.9233
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4844

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.3602402E-04  (-0.4732421E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1035889 magnetization 

  free energy =  -0.179807661287E+04  energy without entropy=  -0.179807661285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0550
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7217: real time      0.7259
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.07661287 eV

  energy  without entropy=    -1798.07661285  energy(sigma->0) =    -1798.07661286
 
 d Force =-0.1316900E+00[-0.174E+00,-0.893E-01]  d Energy =-0.1314898E+00-0.200E-03
 d Force = 0.1280935E+01[ 0.101E+01, 0.156E+01]  d Ewald  = 0.1281226E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.109124    0.953571
  FORCE total and by dimension   16.516329    4.080709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.076613  see above
  kinetic energy EKIN   =         8.921654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154959 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.3494: real time      0.3572
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135882.06 KBytes
  max/ min on nodes  :       7024.19       4300.89

    ORTHCH:  cpu time      0.3896: real time      0.3916
     LOOP+:  cpu time     11.3134: real time     11.4255


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0692
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9055: real time      3.9307
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0460: real time      4.0721

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1382857E+00  (-0.2928421E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1054635 magnetization 

  free energy =  -0.179793829115E+04  energy without entropy=  -0.179793829108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3532: real time      0.3554
  RMM-DIIS:  cpu time      1.2353: real time      1.2440
    ORTHCH:  cpu time      0.1573: real time      0.1580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0591: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8783: real time      1.8906

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730834E-02  (-0.1775307E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1048262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5149
  0.5149

  free energy =  -0.179794002198E+04  energy without entropy=  -0.179794002192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0622
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.3541: real time      1.3640
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9746: real time      1.9905

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.3006095E-03  (-0.3031645E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1045007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8444
  0.8444  0.8444

  free energy =  -0.179794032259E+04  energy without entropy=  -0.179794032253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      0.9203: real time      0.9266
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0005: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4830: real time      1.4952

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.3256893E-04  (-0.4728896E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1045007 magnetization 

  free energy =  -0.179794035516E+04  energy without entropy=  -0.179794035510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6822: real time      0.6861
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.94035516 eV

  energy  without entropy=    -1797.94035510  energy(sigma->0) =    -1797.94035513
 
 d Force =-0.1364921E+00[-0.178E+00,-0.953E-01]  d Energy =-0.1362577E+00-0.234E-03
 d Force = 0.1133287E+01[ 0.869E+00, 0.140E+01]  d Ewald  = 0.1133634E+01-0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.233470    0.970015
  FORCE total and by dimension   16.801153    4.238243
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.940355  see above
  kinetic energy EKIN   =         8.785682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  227.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154673 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3516: real time      0.3599
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135892.50 KBytes
  max/ min on nodes  :       7024.02       4299.98

    ORTHCH:  cpu time      0.3327: real time      0.3432
     LOOP+:  cpu time     11.1013: real time     11.1964


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0573: real time      0.0658
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0283: real time      4.0704
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1569: real time      4.2079

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1368981E+00  (-0.2183048E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1067099 magnetization 

  free energy =  -0.179780342447E+04  energy without entropy=  -0.179780342428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1978: real time      1.2060
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8166: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647261E-02  (-0.1751377E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1060919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  0.7527

  free energy =  -0.179780507174E+04  energy without entropy=  -0.179780507154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.3910: real time      1.4010
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0287: real time      2.0425

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3457238E-03  (-0.3504450E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1058713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  0.8846  0.8846

  free energy =  -0.179780541746E+04  energy without entropy=  -0.179780541726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      0.9265: real time      0.9330
    ORTHCH:  cpu time      0.1528: real time      0.1537
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5024: real time      1.5126

 eigenvalue-minimisations  :  1115
 total energy-change (2. order) :-0.3027835E-04  (-0.4669444E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1058713 magnetization 

  free energy =  -0.179780544774E+04  energy without entropy=  -0.179780544754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0861: real time      0.0865
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6865: real time      0.6906
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.80544774 eV

  energy  without entropy=    -1797.80544754  energy(sigma->0) =    -1797.80544764
 
 d Force =-0.1351724E+00[-0.176E+00,-0.947E-01]  d Energy =-0.1349074E+00-0.265E-03
 d Force = 0.1047632E+01[ 0.796E+00, 0.130E+01]  d Ewald  = 0.1048029E+01-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.199894    0.984164
  FORCE total and by dimension   17.046229    4.300932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.805448  see above
  kinetic energy EKIN   =         8.650984
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154464 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3329: real time      0.3792
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135899.45 KBytes
  max/ min on nodes  :       7023.88       4300.73

    ORTHCH:  cpu time      0.3376: real time      0.3397
     LOOP+:  cpu time     11.2450: real time     11.4104


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9243: real time      3.9490
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0536: real time      4.0792

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1306687E+00  (-0.2460488E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1081490 magnetization 

  free energy =  -0.179767474880E+04  energy without entropy=  -0.179767474822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.1919: real time      1.2004
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1657967E-02  (-0.1689963E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1075602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  0.7494

  free energy =  -0.179767640677E+04  energy without entropy=  -0.179767640619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3972: real time      0.3995
  RMM-DIIS:  cpu time      1.4250: real time      1.4354
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0931: real time      2.1072

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.3108381E-03  (-0.3142293E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1072734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  0.7656  0.7656

  free energy =  -0.179767671761E+04  energy without entropy=  -0.179767671703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      0.9222: real time      0.9291
    ORTHCH:  cpu time      0.1462: real time      0.1503
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5062

 eigenvalue-minimisations  :  1115
 total energy-change (2. order) :-0.3713617E-04  (-0.4501950E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1072734 magnetization 

  free energy =  -0.179767675475E+04  energy without entropy=  -0.179767675416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6811: real time      0.6853
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.67675475 eV

  energy  without entropy=    -1797.67675416  energy(sigma->0) =    -1797.67675446
 
 d Force =-0.1289868E+00[-0.169E+00,-0.888E-01]  d Energy =-0.1286930E+00-0.294E-03
 d Force = 0.1025981E+01[ 0.786E+00, 0.127E+01]  d Ewald  = 0.1026401E+01-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.022254    0.996736
  FORCE total and by dimension   17.263979    4.258797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.676755  see above
  kinetic energy EKIN   =         8.522443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154312 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3390: real time      0.3762
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135896.77 KBytes
  max/ min on nodes  :       7025.49       4299.35

    ORTHCH:  cpu time      0.3402: real time      0.3420
     LOOP+:  cpu time     11.1641: real time     11.2785


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      4.0701: real time      4.0967
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.2002: real time      4.2279

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1204199E+00  (-0.2005141E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1094612 magnetization 

  free energy =  -0.179755629775E+04  energy without entropy=  -0.179755629623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0629
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3516: real time      0.3539
  RMM-DIIS:  cpu time      1.1903: real time      1.1987
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1560367E-02  (-0.1599631E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1090889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  0.6487

  free energy =  -0.179755785811E+04  energy without entropy=  -0.179755785663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.3941: real time      1.4145
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0160: real time      2.0401

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3026785E-03  (-0.3067278E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1089426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.179755816079E+04  energy without entropy=  -0.179755815931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3450: real time      0.3474
  RMM-DIIS:  cpu time      0.9218: real time      0.9285
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4776: real time      1.4880

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.3293539E-04  (-0.4210353E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1089426 magnetization 

  free energy =  -0.179755819373E+04  energy without entropy=  -0.179755819224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6908: real time      0.6949
    FORCOR:  cpu time      0.1220: real time      0.1225
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.55819373 eV

  energy  without entropy=    -1797.55819224  energy(sigma->0) =    -1797.55819299
 
 d Force =-0.1189485E+00[-0.159E+00,-0.788E-01]  d Energy =-0.1185610E+00-0.388E-03
 d Force = 0.1068558E+01[ 0.840E+00, 0.130E+01]  d Ewald  = 0.1068968E+01-0.409E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0831


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.734369    1.009421
  FORCE total and by dimension   17.483682    4.189239
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.558194  see above
  kinetic energy EKIN   =         8.403956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154238 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   231.690
 mean temperature <T/S>/<1/S>  :   231.690

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3446: real time      0.3911
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135893.13 KBytes
  max/ min on nodes  :       7025.64       4298.62

    ORTHCH:  cpu time      0.3388: real time      0.3406
     LOOP+:  cpu time     11.2601: real time     11.3955


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.9531: real time      3.9808
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0825: real time      4.1112

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1059521E+00  (-0.1955288E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1115963 magnetization 

  free energy =  -0.179745220868E+04  energy without entropy=  -0.179745220531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.2546: real time      1.2629
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9010: real time      1.9131

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1483191E-02  (-0.1512517E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1108537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4809
  0.4809

  free energy =  -0.179745369187E+04  energy without entropy=  -0.179745368859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.3775: real time      1.3874
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0016: real time      2.0152

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2668074E-03  (-0.2753050E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1104389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515  0.6515

  free energy =  -0.179745395868E+04  energy without entropy=  -0.179745395539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      0.8970: real time      0.9067
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4594: real time      1.4726

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.2566437E-04  (-0.3945077E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1104389 magnetization 

  free energy =  -0.179745398434E+04  energy without entropy=  -0.179745398104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6808: real time      0.6849
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.45398434 eV

  energy  without entropy=    -1797.45398104  energy(sigma->0) =    -1797.45398269
 
 d Force =-0.1045863E+00[-0.144E+00,-0.651E-01]  d Energy =-0.1042094E+00-0.377E-03
 d Force = 0.1174256E+01[ 0.956E+00, 0.139E+01]  d Ewald  = 0.1174612E+01-0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0846


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.422418    1.023626
  FORCE total and by dimension   17.729729    4.193139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.453984  see above
  kinetic energy EKIN   =         8.299896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154088 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3416: real time      0.3715
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135893.54 KBytes
  max/ min on nodes  :       7025.46       4297.61

    ORTHCH:  cpu time      0.3393: real time      0.3413
     LOOP+:  cpu time     11.1587: real time     11.2770


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8769: real time      3.9013
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0078: real time      4.0332

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.8587696E-01  (-0.2213226E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1128431 magnetization 

  free energy =  -0.179736808172E+04  energy without entropy=  -0.179736807531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      1.1990: real time      1.2075
    ORTHCH:  cpu time      0.1381: real time      0.1389
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8222: real time      1.8354

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1481209E-02  (-0.1548356E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1125245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  0.5897

  free energy =  -0.179736956292E+04  energy without entropy=  -0.179736955673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3448: real time      0.3470
  RMM-DIIS:  cpu time      1.3591: real time      1.3689
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9749: real time      1.9883

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2611938E-03  (-0.2679387E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1123938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8980
  0.8980  0.8980

  free energy =  -0.179736982412E+04  energy without entropy=  -0.179736981789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      0.9605: real time      0.9707
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5249: real time      1.5386

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.2395708E-04  (-0.4251419E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1123938 magnetization 

  free energy =  -0.179736984808E+04  energy without entropy=  -0.179736984177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6801: real time      0.6843
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.36984808 eV

  energy  without entropy=    -1797.36984177  energy(sigma->0) =    -1797.36984492
 
 d Force =-0.8435376E-01[-0.123E+00,-0.459E-01]  d Energy =-0.8413627E-01-0.217E-03
 d Force = 0.1341120E+01[ 0.113E+01, 0.155E+01]  d Ewald  = 0.1341391E+01-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.783554    1.040375
  FORCE total and by dimension   18.019825    4.750636
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.369848  see above
  kinetic energy EKIN   =         8.216163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153685 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3339: real time      0.3716
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135892.12 KBytes
  max/ min on nodes  :       7024.67       4298.73

    ORTHCH:  cpu time      0.3356: real time      0.3377
     LOOP+:  cpu time     11.0313: real time     11.1470


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8165: real time      3.8478
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9479: real time      3.9801

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5818514E-01  (-0.1978920E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1147954 magnetization 

  free energy =  -0.179731163898E+04  energy without entropy=  -0.179731162851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3533: real time      0.3555
  RMM-DIIS:  cpu time      1.1958: real time      1.2042
    ORTHCH:  cpu time      0.1367: real time      0.1375
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8325

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581289E-02  (-0.1667849E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1142351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998

  free energy =  -0.179731322027E+04  energy without entropy=  -0.179731321019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3536: real time      0.3557
  RMM-DIIS:  cpu time      1.4191: real time      1.4290
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0444: real time      2.0579

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.3037563E-03  (-0.3122535E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1140269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8868
  0.8868  0.8868

  free energy =  -0.179731352403E+04  energy without entropy=  -0.179731351379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      0.9413: real time      0.9481
    ORTHCH:  cpu time      0.1376: real time      0.1428
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5010: real time      1.5157

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.2613083E-04  (-0.4584926E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1140269 magnetization 

  free energy =  -0.179731355016E+04  energy without entropy=  -0.179731353974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6819: real time      0.6861
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.31355016 eV

  energy  without entropy=    -1797.31353974  energy(sigma->0) =    -1797.31354495
 
 d Force =-0.5646772E-01[-0.933E-01,-0.196E-01]  d Energy =-0.5629792E-01-0.170E-03
 d Force = 0.1565111E+01[ 0.137E+01, 0.176E+01]  d Ewald  = 0.1565286E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.394909    1.059197
  FORCE total and by dimension   18.345824    5.335041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.313550  see above
  kinetic energy EKIN   =         8.160400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153150 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3354: real time      0.3722
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135889.92 KBytes
  max/ min on nodes  :       7024.66       4299.56

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.0233: real time     11.1453


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8673: real time      3.8919
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9992: real time      4.0247

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2061023E-01  (-0.2307240E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1160746 magnetization 

  free energy =  -0.179729291379E+04  energy without entropy=  -0.179729289874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3543: real time      0.3566
  RMM-DIIS:  cpu time      1.1926: real time      1.2009
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8393: real time      1.8514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1534573E-02  (-0.1567903E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1160007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.179729444837E+04  energy without entropy=  -0.179729443362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.3839: real time      1.3937
    ORTHCH:  cpu time      0.1375: real time      0.1380
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0045: real time      2.0179

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.2908351E-03  (-0.2965718E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1159906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  0.7894  0.7894

  free energy =  -0.179729473920E+04  energy without entropy=  -0.179729472448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      0.9076: real time      0.9146
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4702: real time      1.4809

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) :-0.3148223E-04  (-0.4257250E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1159906 magnetization 

  free energy =  -0.179729477068E+04  energy without entropy=  -0.179729475597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0381: real time      0.0418
    FORNL :  cpu time      0.7140: real time      0.7182
    FORCOR:  cpu time      0.1003: real time      0.1010
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29477068 eV

  energy  without entropy=    -1797.29475597  energy(sigma->0) =    -1797.29476333
 
 d Force =-0.1890498E-01[-0.534E-01, 0.156E-01]  d Energy =-0.1877947E-01-0.126E-03
 d Force = 0.1839021E+01[ 0.165E+01, 0.203E+01]  d Ewald  = 0.1839108E+01-0.871E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.972938    1.077824
  FORCE total and by dimension   18.668463    5.883430
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.294771  see above
  kinetic energy EKIN   =         8.142205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  210.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152565 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3306: real time      0.3730
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135887.41 KBytes
  max/ min on nodes  :       7024.77       4299.29

    ORTHCH:  cpu time      0.3927: real time      0.3947
     LOOP+:  cpu time     11.1004: real time     11.2209


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.7660: real time      3.7905
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9251: real time      3.9506

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2744278E-01  (-0.2167118E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1177244 magnetization 

  free energy =  -0.179732218198E+04  energy without entropy=  -0.179732216420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3532: real time      0.3555
  RMM-DIIS:  cpu time      1.2290: real time      1.2419
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8521: real time      1.8689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447548E-02  (-0.1490359E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1174200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078

  free energy =  -0.179732362953E+04  energy without entropy=  -0.179732361208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.3602: real time      1.3699
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9767: real time      1.9901

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2560363E-03  (-0.2615166E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1173459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.179732388557E+04  energy without entropy=  -0.179732386809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      0.8952: real time      0.9081
    ORTHCH:  cpu time      0.1382: real time      0.1392
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4733

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) :-0.2622623E-04  (-0.3927985E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1173459 magnetization 

  free energy =  -0.179732391179E+04  energy without entropy=  -0.179732389426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6835: real time      0.6874
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.32391179 eV

  energy  without entropy=    -1797.32389426  energy(sigma->0) =    -1797.32390303
 
 d Force = 0.2914215E-01[-0.288E-02, 0.612E-01]  d Energy = 0.2914111E-01 0.104E-05
 d Force = 0.2150469E+01[ 0.197E+01, 0.233E+01]  d Ewald  = 0.2150497E+01-0.275E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.467347    1.092985
  FORCE total and by dimension   18.931048    6.347781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.323912  see above
  kinetic energy EKIN   =         8.171941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151970 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3531: real time      0.3604
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135895.89 KBytes
  max/ min on nodes  :       7025.06       4301.45

    ORTHCH:  cpu time      0.3384: real time      0.3403
     LOOP+:  cpu time     10.9483: real time     11.0413


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.0385: real time      4.0836
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1678: real time      4.2137

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8461490E-01  (-0.2059909E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1182223 magnetization 

  free energy =  -0.179740850046E+04  energy without entropy=  -0.179740848249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.1923: real time      1.2005
    ORTHCH:  cpu time      0.1392: real time      0.1397
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433226E-02  (-0.1465235E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1183708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5302
  0.5302

  free energy =  -0.179740993369E+04  energy without entropy=  -0.179740991626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3454: real time      0.3478
  RMM-DIIS:  cpu time      1.4059: real time      1.4160
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0200: real time      2.0338

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2906814E-03  (-0.2946333E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1185039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  0.7387  0.7387

  free energy =  -0.179741022437E+04  energy without entropy=  -0.179741020690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      0.8903: real time      0.8970
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4497: real time      1.4598

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) :-0.2499919E-04  (-0.3898826E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1185039 magnetization 

  free energy =  -0.179741024937E+04  energy without entropy=  -0.179741023172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0495: real time      0.0496
    FORNL :  cpu time      0.7080: real time      0.7122
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.41024937 eV

  energy  without entropy=    -1797.41023172  energy(sigma->0) =    -1797.41024054
 
 d Force = 0.8631993E-01[ 0.562E-01, 0.116E+00]  d Energy = 0.8633758E-01-0.176E-04
 d Force = 0.2481121E+01[ 0.230E+01, 0.266E+01]  d Ewald  = 0.2481135E+01-0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.820531    1.100812
  FORCE total and by dimension   19.066627    6.673496
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.410249  see above
  kinetic energy EKIN   =         8.258589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151660 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3272: real time      0.3883
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135899.67 KBytes
  max/ min on nodes  :       7025.72       4304.83

    ORTHCH:  cpu time      0.3375: real time      0.3397
     LOOP+:  cpu time     11.2238: real time     11.3800


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8321: real time      3.8562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9639: real time      3.9890

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1469268E+00  (-0.2315576E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1184878 magnetization 

  free energy =  -0.179755715118E+04  energy without entropy=  -0.179755713585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3419: real time      0.3440
  RMM-DIIS:  cpu time      1.1958: real time      1.2042
    ORTHCH:  cpu time      0.1362: real time      0.1369
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8094: real time      1.8214

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1443088E-02  (-0.1498663E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1187611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.179755859427E+04  energy without entropy=  -0.179755857936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3522: real time      0.3543
  RMM-DIIS:  cpu time      1.4409: real time      1.4509
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0649: real time      2.0785

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3086595E-03  (-0.3119286E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1190435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  0.8277  0.8277

  free energy =  -0.179755890293E+04  energy without entropy=  -0.179755888794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3517
  RMM-DIIS:  cpu time      0.8962: real time      0.9032
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4670

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.2585331E-04  (-0.4294557E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1190435 magnetization 

  free energy =  -0.179755892878E+04  energy without entropy=  -0.179755891371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6875: real time      0.6918
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.55892878 eV

  energy  without entropy=    -1797.55891371  energy(sigma->0) =    -1797.55892125
 
 d Force = 0.1485353E+00[ 0.119E+00, 0.178E+00]  d Energy = 0.1486794E+00-0.144E-03
 d Force = 0.2806556E+01[ 0.262E+01, 0.299E+01]  d Ewald  = 0.2806598E+01-0.422E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.988492    1.098108
  FORCE total and by dimension   19.019792    6.816752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.558929  see above
  kinetic energy EKIN   =         8.407064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.151864 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3526: real time      0.3600
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135897.48 KBytes
  max/ min on nodes  :       7026.07       4306.87

    ORTHCH:  cpu time      0.3402: real time      0.3423
     LOOP+:  cpu time     11.0457: real time     11.1273


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      4.0076: real time      4.0345
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.1365: real time      4.1642

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2079632E+00  (-0.2272345E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1177874 magnetization 

  free energy =  -0.179776686610E+04  energy without entropy=  -0.179776685481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3470: real time      0.3491
  RMM-DIIS:  cpu time      1.1957: real time      1.2039
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389624E-02  (-0.1430161E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1186387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.179776825573E+04  energy without entropy=  -0.179776824441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3455: real time      0.3476
  RMM-DIIS:  cpu time      1.4284: real time      1.4384
    ORTHCH:  cpu time      0.1338: real time      0.1344
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0438: real time      2.0574

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.2876709E-03  (-0.2900352E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1191626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314  0.7314

  free energy =  -0.179776854340E+04  energy without entropy=  -0.179776853204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      0.8805: real time      0.8869
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4504

 eigenvalue-minimisations  :  1059
 total energy-change (2. order) :-0.2521990E-04  (-0.3810976E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1191626 magnetization 

  free energy =  -0.179776856862E+04  energy without entropy=  -0.179776855732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6802: real time      0.6843
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.76856862 eV

  energy  without entropy=    -1797.76855732  energy(sigma->0) =    -1797.76856297
 
 d Force = 0.2095843E+00[ 0.179E+00, 0.240E+00]  d Energy = 0.2096398E+00-0.555E-04
 d Force = 0.3098713E+01[ 0.290E+01, 0.330E+01]  d Ewald  = 0.3098791E+01-0.774E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.949331    1.083329
  FORCE total and by dimension   18.763801    6.754196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.768569  see above
  kinetic energy EKIN   =         8.616149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.152419 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.3948: real time      0.4341
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135903.95 KBytes
  max/ min on nodes  :       7025.15       4307.19

    ORTHCH:  cpu time      0.3376: real time      0.3394
     LOOP+:  cpu time     11.1983: real time     11.3144


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8396: real time      3.8640
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9713: real time      3.9966

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2603808E+00  (-0.2163994E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1169164 magnetization 

  free energy =  -0.179802892421E+04  energy without entropy=  -0.179802891641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.1915: real time      1.1996
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.8154: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535076E-02  (-0.1552010E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1179139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.179803045929E+04  energy without entropy=  -0.179803045148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0748
    SETDIJ:  cpu time      0.0276: real time      0.0277
    EDDIAG:  cpu time      0.3842: real time      0.3864
  RMM-DIIS:  cpu time      1.3985: real time      1.4087
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0847: real time      2.0986

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3499215E-03  (-0.3499337E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1185309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5934
  0.5934  0.5934

  free energy =  -0.179803080921E+04  energy without entropy=  -0.179803080144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      0.8900: real time      0.9025
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4654

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.3460801E-04  (-0.4140805E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1185309 magnetization 

  free energy =  -0.179803084382E+04  energy without entropy=  -0.179803083610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0542: real time      0.0545
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6794: real time      0.6833
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03084382 eV

  energy  without entropy=    -1798.03083610  energy(sigma->0) =    -1798.03083996
 
 d Force = 0.2621985E+00[ 0.228E+00, 0.296E+00]  d Energy = 0.2622752E+00-0.767E-04
 d Force = 0.3329810E+01[ 0.311E+01, 0.355E+01]  d Ewald  = 0.3329911E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.696311    1.056743
  FORCE total and by dimension   18.303328    6.477241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.030844  see above
  kinetic energy EKIN   =         8.877446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.153398 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.976
    WAVPRE:  cpu time      0.3343: real time      0.3816
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135903.73 KBytes
  max/ min on nodes  :       7026.02       4309.04

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.0438: real time     11.1692


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0102: real time      4.0362
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1403: real time      4.1672

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2979803E+00  (-0.2128701E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1154790 magnetization 

  free energy =  -0.179832878951E+04  energy without entropy=  -0.179832878447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.1925: real time      1.2013
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0730: real time      0.0733
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8311: real time      1.8437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1502688E-02  (-0.1526805E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1166820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.5346

  free energy =  -0.179833029219E+04  energy without entropy=  -0.179833028723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3537: real time      0.3559
  RMM-DIIS:  cpu time      1.3955: real time      1.4053
    ORTHCH:  cpu time      0.1417: real time      0.1423
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0203: real time      2.0338

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.2948341E-03  (-0.2971585E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1173596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304  0.6304

  free energy =  -0.179833058703E+04  energy without entropy=  -0.179833058211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3547: real time      0.3569
  RMM-DIIS:  cpu time      0.9099: real time      0.9218
    ORTHCH:  cpu time      0.1330: real time      0.1336
       DOS:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.4759: real time      1.4912

 eigenvalue-minimisations  :  1063
 total energy-change (2. order) :-0.3164267E-04  (-0.3968185E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1173596 magnetization 

  free energy =  -0.179833061867E+04  energy without entropy=  -0.179833061377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6802: real time      0.6844
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.33061867 eV

  energy  without entropy=    -1798.33061377  energy(sigma->0) =    -1798.33061622
 
 d Force = 0.2996549E+00[ 0.261E+00, 0.338E+00]  d Energy = 0.2997749E+00-0.120E-03
 d Force = 0.3477048E+01[ 0.324E+01, 0.372E+01]  d Ewald  = 0.3477126E+01-0.774E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.260386    1.020991
  FORCE total and by dimension   17.684083    6.011507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.330619  see above
  kinetic energy EKIN   =         9.175924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.154695 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   218.184
 mean temperature <T/S>/<1/S>  :   218.184

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.969
    WAVPRE:  cpu time      0.3434: real time      0.3827
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135909.07 KBytes
  max/ min on nodes  :       7026.30       4311.34

    ORTHCH:  cpu time      0.3365: real time      0.3385
     LOOP+:  cpu time     11.1816: real time     11.3012


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9565: real time      3.9911
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0863: real time      4.1218

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3157702E+00  (-0.2110682E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1134219 magnetization 

  free energy =  -0.179864635722E+04  energy without entropy=  -0.179864635417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0627
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3436: real time      0.3458
  RMM-DIIS:  cpu time      1.1970: real time      1.2054
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8118: real time      1.8266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1562271E-02  (-0.1597938E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1150434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539

  free energy =  -0.179864791949E+04  energy without entropy=  -0.179864791635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3464: real time      0.3485
  RMM-DIIS:  cpu time      1.4138: real time      1.4239
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0307: real time      2.0445

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2654246E-03  (-0.2708111E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1159183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220  0.7220

  free energy =  -0.179864818491E+04  energy without entropy=  -0.179864818181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      0.9070: real time      0.9134
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4712: real time      1.4810

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.2736102E-04  (-0.3919614E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1159183 magnetization 

  free energy =  -0.179864821227E+04  energy without entropy=  -0.179864820924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6798: real time      0.6839
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.64821227 eV

  energy  without entropy=    -1798.64820924  energy(sigma->0) =    -1798.64821076
 
 d Force = 0.3175421E+00[ 0.273E+00, 0.362E+00]  d Energy = 0.3175936E+00-0.515E-04
 d Force = 0.3526144E+01[ 0.326E+01, 0.379E+01]  d Ewald  = 0.3526146E+01-0.249E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.690954    0.980423
  FORCE total and by dimension   16.981423    5.401627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.648212  see above
  kinetic energy EKIN   =         9.492198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156014 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.967
    WAVPRE:  cpu time      0.3835: real time      0.4135
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135902.02 KBytes
  max/ min on nodes  :       7025.98       4313.17

    ORTHCH:  cpu time      0.3369: real time      0.3388
     LOOP+:  cpu time     11.1517: real time     11.2747


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8829: real time      3.9079
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.0126: real time      4.0385

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3125647E+00  (-0.2421156E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1115894 magnetization 

  free energy =  -0.179896074962E+04  energy without entropy=  -0.179896074773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.2020: real time      1.2103
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8467: real time      1.8586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1825312E-02  (-0.1866039E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1132409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.179896257493E+04  energy without entropy=  -0.179896257298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3532: real time      0.3554
  RMM-DIIS:  cpu time      1.3464: real time      1.3558
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9708: real time      1.9839

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2982213E-03  (-0.3060228E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1140220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  0.7897  0.7897

  free energy =  -0.179896287315E+04  energy without entropy=  -0.179896287122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      0.9477: real time      0.9578
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5092: real time      1.5227

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.3476054E-04  (-0.4589088E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1140220 magnetization 

  free energy =  -0.179896290791E+04  energy without entropy=  -0.179896290601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6844
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0630: real time      0.0632
    MIXING:  cpu time      0.0047: real time      0.0047
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.96290791 eV

  energy  without entropy=    -1798.96290601  energy(sigma->0) =    -1798.96290696
 
 d Force = 0.3146552E+00[ 0.265E+00, 0.364E+00]  d Energy = 0.3146956E+00-0.404E-04
 d Force = 0.3474145E+01[ 0.319E+01, 0.376E+01]  d Ewald  = 0.3474016E+01 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0823


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.045498    0.940169
  FORCE total and by dimension   16.284210    4.697730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.962908  see above
  kinetic energy EKIN   =         9.805680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157227 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.970
    WAVPRE:  cpu time      0.3352: real time      0.3712
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135905.65 KBytes
  max/ min on nodes  :       7023.82       4316.00

    ORTHCH:  cpu time      0.3893: real time      0.3913
     LOOP+:  cpu time     11.1178: real time     11.2304


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8789: real time      3.9047
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0099: real time      4.0366

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2900068E+00  (-0.2508968E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1094665 magnetization 

  free energy =  -0.179925287991E+04  energy without entropy=  -0.179925287866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.2317: real time      1.2403
    ORTHCH:  cpu time      0.2300: real time      0.2308
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9445: real time      1.9574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2298854E-02  (-0.2343063E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1113732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.179925517877E+04  energy without entropy=  -0.179925517749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3548: real time      0.3569
  RMM-DIIS:  cpu time      1.4121: real time      1.4223
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0356: real time      2.0494

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4761889E-03  (-0.4855938E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1123536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  0.7274  0.7274

  free energy =  -0.179925565496E+04  energy without entropy=  -0.179925565369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0654
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      0.9511: real time      0.9583
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5125: real time      1.5293

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.4248344E-04  (-0.5639176E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1123536 magnetization 

  free energy =  -0.179925569744E+04  energy without entropy=  -0.179925569619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6837: real time      0.6877
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25569744 eV

  energy  without entropy=    -1799.25569619  energy(sigma->0) =    -1799.25569681
 
 d Force = 0.2928387E+00[ 0.239E+00, 0.347E+00]  d Energy = 0.2927895E+00 0.492E-04
 d Force = 0.3329257E+01[ 0.302E+01, 0.364E+01]  d Ewald  = 0.3328972E+01 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.388434    0.904727
  FORCE total and by dimension   15.670338    3.955323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.255697  see above
  kinetic energy EKIN   =        10.097584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158114 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.3522: real time      0.3606
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135905.99 KBytes
  max/ min on nodes  :       7021.72       4316.77

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2284: real time     11.3185


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.1539: real time      4.1824
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2828: real time      4.3122

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2538839E+00  (-0.3355539E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1086285 magnetization 

  free energy =  -0.179950953885E+04  energy without entropy=  -0.179950953800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.1973: real time      1.2055
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8193: real time      1.8314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2382957E-02  (-0.2424834E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1098436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5811
  0.5811

  free energy =  -0.179951192180E+04  energy without entropy=  -0.179951192096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.3868: real time      1.3967
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0078: real time      2.0212

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4129276E-03  (-0.4205318E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1103709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.179951233473E+04  energy without entropy=  -0.179951233390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      0.9628: real time      0.9698
    ORTHCH:  cpu time      0.1693: real time      0.1772
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5509: real time      1.5686

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.4542941E-04  (-0.5777841E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1103709 magnetization 

  free energy =  -0.179951238016E+04  energy without entropy=  -0.179951237933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6875: real time      0.6915
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51238016 eV

  energy  without entropy=    -1799.51237933  energy(sigma->0) =    -1799.51237975
 
 d Force = 0.2566351E+00[ 0.200E+00, 0.313E+00]  d Energy = 0.2566827E+00-0.477E-04
 d Force = 0.3108501E+01[ 0.279E+01, 0.343E+01]  d Ewald  = 0.3108061E+01 0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.796191    0.877575
  FORCE total and by dimension   15.200043    3.227819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.512380  see above
  kinetic energy EKIN   =        10.353603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158777 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3283: real time      0.3810
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135903.11 KBytes
  max/ min on nodes  :       7022.12       4318.60

    ORTHCH:  cpu time      0.3392: real time      0.3410
     LOOP+:  cpu time     11.3697: real time     11.5065


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8759: real time      3.8999
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0054: real time      4.0303

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2090810E+00  (-0.3195586E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1070463 magnetization 

  free energy =  -0.179972141578E+04  energy without entropy=  -0.179972141523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0817
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3522
  RMM-DIIS:  cpu time      1.1877: real time      1.1980
    ORTHCH:  cpu time      0.1399: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8295: real time      1.8441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2381249E-02  (-0.2417510E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1080902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  0.5186

  free energy =  -0.179972379703E+04  energy without entropy=  -0.179972379648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3563: real time      0.3586
  RMM-DIIS:  cpu time      1.3891: real time      1.3999
    ORTHCH:  cpu time      0.1330: real time      0.1336
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0140: real time      2.0285

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.3586587E-03  (-0.3697589E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1085153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.179972415569E+04  energy without entropy=  -0.179972415514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      0.9935: real time      1.0011
    ORTHCH:  cpu time      0.1487: real time      0.1494
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5644: real time      1.5754

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4358284E-04  (-0.5694141E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1085153 magnetization 

  free energy =  -0.179972419927E+04  energy without entropy=  -0.179972419873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6834: real time      0.6875
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72419927 eV

  energy  without entropy=    -1799.72419873  energy(sigma->0) =    -1799.72419900
 
 d Force = 0.2118364E+00[ 0.154E+00, 0.269E+00]  d Energy = 0.2118191E+00 0.173E-04
 d Force = 0.2834580E+01[ 0.250E+01, 0.317E+01]  d Ewald  = 0.2834017E+01 0.562E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.721353    0.859913
  FORCE total and by dimension   14.894125    3.119899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.724199  see above
  kinetic energy EKIN   =        10.565153
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159046 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.3283: real time      0.3868
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135913.41 KBytes
  max/ min on nodes  :       7021.89       4319.52

    ORTHCH:  cpu time      0.3374: real time      0.3391
     LOOP+:  cpu time     11.1145: real time     11.2501


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9215: real time      3.9466
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0502: real time      4.0762

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1613597E+00  (-0.2073938E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1052439 magnetization 

  free energy =  -0.179988551534E+04  energy without entropy=  -0.179988551500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3521: real time      0.3544
  RMM-DIIS:  cpu time      1.1926: real time      1.2009
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8286

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2276353E-02  (-0.2312214E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1063149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.5355

  free energy =  -0.179988779170E+04  energy without entropy=  -0.179988779135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.4213: real time      1.4398
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0428: real time      2.0651

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4128912E-03  (-0.4287428E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1067480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7226
  0.7226  0.7226

  free energy =  -0.179988820459E+04  energy without entropy=  -0.179988820424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0837
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3521: real time      0.3544
  RMM-DIIS:  cpu time      0.9334: real time      0.9398
    ORTHCH:  cpu time      0.1380: real time      0.1388
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4960: real time      1.5303

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.3909692E-04  (-0.5295123E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1067480 magnetization 

  free energy =  -0.179988824368E+04  energy without entropy=  -0.179988824333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6937: real time      0.6977
    FORCOR:  cpu time      0.1180: real time      0.1185
    FORHAR:  cpu time      0.0632: real time      0.0634
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88824368 eV

  energy  without entropy=    -1799.88824333  energy(sigma->0) =    -1799.88824351
 
 d Force = 0.1640387E+00[ 0.107E+00, 0.221E+00]  d Energy = 0.1640444E+00-0.571E-05
 d Force = 0.2531577E+01[ 0.220E+01, 0.286E+01]  d Ewald  = 0.2530955E+01 0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.642924    0.851545
  FORCE total and by dimension   14.749185    3.158614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.888244  see above
  kinetic energy EKIN   =        10.729196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159047 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.3499: real time      0.3580
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135904.57 KBytes
  max/ min on nodes  :       7020.38       4320.10

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     11.1697: real time     11.3151


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.9818: real time      4.0071
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1116: real time      4.1378

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1150148E+00  (-0.2891832E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1044030 magnetization 

  free energy =  -0.180000321936E+04  energy without entropy=  -0.180000321914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3476: real time      0.3500
  RMM-DIIS:  cpu time      1.2410: real time      1.2492
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8597: real time      1.8717

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2441783E-02  (-0.2508639E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1048195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387

  free energy =  -0.180000566114E+04  energy without entropy=  -0.180000566093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3537: real time      0.3560
  RMM-DIIS:  cpu time      1.3810: real time      1.3905
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0062: real time      2.0195

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3851925E-03  (-0.4011983E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1049850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  0.8000  0.8000

  free energy =  -0.180000604633E+04  energy without entropy=  -0.180000604612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0850
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      0.9748: real time      0.9849
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5621: real time      1.5756

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.4067743E-04  (-0.5621246E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1049850 magnetization 

  free energy =  -0.180000608701E+04  energy without entropy=  -0.180000608680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6820: real time      0.6861
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00608701 eV

  energy  without entropy=    -1800.00608680  energy(sigma->0) =    -1800.00608690
 
 d Force = 0.1178527E+00[ 0.620E-01, 0.174E+00]  d Energy = 0.1178433E+00 0.937E-05
 d Force = 0.2221687E+01[ 0.189E+01, 0.255E+01]  d Ewald  = 0.2221062E+01 0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.563971    0.850357
  FORCE total and by dimension   14.728621    3.285064
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.006087  see above
  kinetic energy EKIN   =        10.847270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158817 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.022
    WAVPRE:  cpu time      0.3353: real time      0.3743
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135910.57 KBytes
  max/ min on nodes  :       7019.30       4322.62

    ORTHCH:  cpu time      0.3393: real time      0.3413
     LOOP+:  cpu time     11.2517: real time     11.3674


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9925: real time      4.0175
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1218: real time      4.1477

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7367221E-01  (-0.2538721E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1035395 magnetization 

  free energy =  -0.180007971855E+04  energy without entropy=  -0.180007971842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3542: real time      0.3563
  RMM-DIIS:  cpu time      1.1989: real time      1.2082
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8236: real time      1.8365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2396389E-02  (-0.2451388E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1034865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6702
  0.6702

  free energy =  -0.180008211494E+04  energy without entropy=  -0.180008211481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3522: real time      0.3543
  RMM-DIIS:  cpu time      1.3686: real time      1.3784
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9922: real time      2.0056

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.3715622E-03  (-0.3873759E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1033758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  0.7037  0.7037

  free energy =  -0.180008248650E+04  energy without entropy=  -0.180008248638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4044: real time      0.4067
  RMM-DIIS:  cpu time      1.0266: real time      1.0339
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6425: real time      1.6542

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.4920409E-04  (-0.5991562E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1033758 magnetization 

  free energy =  -0.180008253570E+04  energy without entropy=  -0.180008253558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6791: real time      0.6831
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08253570 eV

  energy  without entropy=    -1800.08253558  energy(sigma->0) =    -1800.08253564
 
 d Force = 0.7639243E-01[ 0.224E-01, 0.130E+00]  d Energy = 0.7644869E-01-0.563E-04
 d Force = 0.1923243E+01[ 0.160E+01, 0.224E+01]  d Ewald  = 0.1922679E+01 0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.487380    0.854635
  FORCE total and by dimension   14.802715    3.333620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.082536  see above
  kinetic energy EKIN   =        10.924025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158510 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.023
    WAVPRE:  cpu time      0.3462: real time      0.3566
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135918.27 KBytes
  max/ min on nodes  :       7016.04       4323.91

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.2980: real time     11.3852


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9780: real time      4.0298
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1071: real time      4.1598

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3866780E-01  (-0.1979944E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1019679 magnetization 

  free energy =  -0.180012115430E+04  energy without entropy=  -0.180012115423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3494: real time      0.3519
  RMM-DIIS:  cpu time      1.1928: real time      1.2010
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8258

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2356380E-02  (-0.2390453E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1017690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.5605

  free energy =  -0.180012351068E+04  energy without entropy=  -0.180012351061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4066: real time      0.4090
  RMM-DIIS:  cpu time      1.4267: real time      1.4368
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1042: real time      2.1181

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4228559E-03  (-0.4380182E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1016743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4770
  0.4770  0.4770

  free energy =  -0.180012393353E+04  energy without entropy=  -0.180012393347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      0.9668: real time      0.9799
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5295: real time      1.5459

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.4825768E-04  (-0.5618939E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1016743 magnetization 

  free energy =  -0.180012398179E+04  energy without entropy=  -0.180012398172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6824: real time      0.6866
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12398179 eV

  energy  without entropy=    -1800.12398172  energy(sigma->0) =    -1800.12398176
 
 d Force = 0.4136706E-01[-0.109E-01, 0.937E-01]  d Energy = 0.4144609E-01-0.790E-04
 d Force = 0.1649427E+01[ 0.134E+01, 0.196E+01]  d Ewald  = 0.1648966E+01 0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.790167    0.862040
  FORCE total and by dimension   14.930971    3.304142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.123982  see above
  kinetic energy EKIN   =        10.965825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158156 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.020
    WAVPRE:  cpu time      0.3384: real time      0.3741
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135912.55 KBytes
  max/ min on nodes  :       7013.59       4326.52

    ORTHCH:  cpu time      0.3333: real time      0.3354
     LOOP+:  cpu time     11.2610: real time     11.4042


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      4.0900: real time      4.1260
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.2212: real time      4.2581

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1068206E-01  (-0.3380692E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1002822 magnetization 

  free energy =  -0.180013461559E+04  energy without entropy=  -0.180013461555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.1948: real time      1.2033
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2478291E-02  (-0.2501424E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1000385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3092
  0.3092

  free energy =  -0.180013709388E+04  energy without entropy=  -0.180013709385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3512: real time      0.3532
  RMM-DIIS:  cpu time      1.3647: real time      1.3743
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9863: real time      1.9994

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.3822254E-03  (-0.3897048E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0997946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  0.4256  0.4256

  free energy =  -0.180013747610E+04  energy without entropy=  -0.180013747607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3450: real time      0.3471
  RMM-DIIS:  cpu time      0.9906: real time      0.9977
    ORTHCH:  cpu time      0.1609: real time      0.1669
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5944: real time      1.6102

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.4605293E-04  (-0.5988828E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0997946 magnetization 

  free energy =  -0.180013752216E+04  energy without entropy=  -0.180013752212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0627
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.7093: real time      0.7135
    FORCOR:  cpu time      0.1141: real time      0.1144
    FORHAR:  cpu time      0.0625: real time      0.0627
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13752216 eV

  energy  without entropy=    -1800.13752212  energy(sigma->0) =    -1800.13752214
 
 d Force = 0.1328248E-01[-0.372E-01, 0.638E-01]  d Energy = 0.1354037E-01-0.258E-03
 d Force = 0.1408547E+01[ 0.111E+01, 0.171E+01]  d Ewald  = 0.1408220E+01 0.328E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.280120    0.871208
  FORCE total and by dimension   15.089757    3.465014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.137522  see above
  kinetic energy EKIN   =        10.979557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157965 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   271.055
 mean temperature <T/S>/<1/S>  :   271.055

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.3877: real time      0.4268
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135902.05 KBytes
  max/ min on nodes  :       7013.02       4327.77

    ORTHCH:  cpu time      0.3377: real time      0.3396
     LOOP+:  cpu time     11.4336: real time     11.5631


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.6502: real time      3.6742
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.7813: real time      3.8061

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1064821E-01  (-0.3371988E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0987556 magnetization 

  free energy =  -0.180012682790E+04  energy without entropy=  -0.180012682788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.4144: real time      0.4171
  RMM-DIIS:  cpu time      1.2025: real time      1.2109
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8887: real time      1.9014

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2558499E-02  (-0.2609471E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0982620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2800
  0.2800

  free energy =  -0.180012938640E+04  energy without entropy=  -0.180012938638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.3805: real time      1.3905
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0036: real time      2.0174

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4569287E-03  (-0.4568332E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0978858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688  0.6688

  free energy =  -0.180012984332E+04  energy without entropy=  -0.180012984331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      1.0252: real time      1.0317
  RMM-DIIS:  cpu time      1.7321: real time      1.7418
    ORTHCH:  cpu time      0.1684: real time      0.1691
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9973: real time      3.0147

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4086412E-04  (-0.7020488E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0978858 magnetization 

  free energy =  -0.180012988419E+04  energy without entropy=  -0.180012988417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0472: real time      0.0511
    FORNL :  cpu time      0.6742: real time      0.6785
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12988419 eV

  energy  without entropy=    -1800.12988417  energy(sigma->0) =    -1800.12988418
 
 d Force =-0.7980854E-02[-0.571E-01, 0.411E-01]  d Energy =-0.7637968E-02-0.343E-03
 d Force = 0.1204870E+01[ 0.916E+00, 0.149E+01]  d Ewald  = 0.1204663E+01 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.684696    0.881175
  FORCE total and by dimension   15.262406    3.911593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.129884  see above
  kinetic energy EKIN   =        10.972008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157876 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.3384: real time      0.3691
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135912.55 KBytes
  max/ min on nodes  :       7012.34       4327.71

    ORTHCH:  cpu time      0.3379: real time      0.3399
     LOOP+:  cpu time     12.3829: real time     12.5055


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7623: real time      3.7864
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8936: real time      3.9186

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.2595982E-01  (-0.3048906E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0969367 magnetization 

  free energy =  -0.180010388351E+04  energy without entropy=  -0.180010388350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.2309: real time      1.2394
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8524: real time      1.8646

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2411453E-02  (-0.2647601E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0962643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5866
  0.5866

  free energy =  -0.180010629496E+04  energy without entropy=  -0.180010629496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3461: real time      0.3486
  RMM-DIIS:  cpu time      1.4451: real time      1.4552
    ORTHCH:  cpu time      0.1342: real time      0.1348
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0620: real time      2.0761

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4966228E-03  (-0.5085654E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0958983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  0.9711  0.9711

  free energy =  -0.180010679158E+04  energy without entropy=  -0.180010679158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.0752: real time      1.0893
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6522

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.2733472E-04  (-0.7658717E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0958983 magnetization 

  free energy =  -0.180010681892E+04  energy without entropy=  -0.180010681891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.6780: real time      0.6823
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10681892 eV

  energy  without entropy=    -1800.10681891  energy(sigma->0) =    -1800.10681892
 
 d Force =-0.2328473E-01[-0.713E-01, 0.247E-01]  d Energy =-0.2306527E-01-0.219E-03
 d Force = 0.1039658E+01[ 0.762E+00, 0.132E+01]  d Ewald  = 0.1039549E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.988326    0.891640
  FORCE total and by dimension   15.443652    4.289653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.106819  see above
  kinetic energy EKIN   =        10.949132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157686 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3342: real time      0.3746
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135901.82 KBytes
  max/ min on nodes  :       7011.39       4328.76

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.1466: real time     11.2673


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7451: real time      3.7692
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.8762: real time      3.9012

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3611528E-01  (-0.3054832E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0946157 magnetization 

  free energy =  -0.180007067630E+04  energy without entropy=  -0.180007067630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.2248: real time      1.2331
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8659: real time      1.8778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2262157E-02  (-0.2382626E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0940896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8896
  0.8896

  free energy =  -0.180007293846E+04  energy without entropy=  -0.180007293846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.3903: real time      1.4010
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0094: real time      2.0237

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4321663E-03  (-0.4336228E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0938345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9574
  0.9574  0.9574

  free energy =  -0.180007337063E+04  energy without entropy=  -0.180007337062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3496: real time      0.3516
  RMM-DIIS:  cpu time      1.0271: real time      1.0346
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5881: real time      1.5988

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4766003E-04  (-0.6355443E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0938345 magnetization 

  free energy =  -0.180007341829E+04  energy without entropy=  -0.180007341828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6827
    FORCOR:  cpu time      0.1406: real time      0.1410
    FORHAR:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07341829 eV

  energy  without entropy=    -1800.07341828  energy(sigma->0) =    -1800.07341828
 
 d Force =-0.3362778E-01[-0.810E-01, 0.138E-01]  d Energy =-0.3340063E-01-0.227E-03
 d Force = 0.9129371E+00[ 0.646E+00, 0.118E+01]  d Ewald  = 0.9128934E+00 0.436E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.185501    0.902859
  FORCE total and by dimension   15.637976    4.601150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.073418  see above
  kinetic energy EKIN   =        10.915902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157516 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3384: real time      0.3926
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135912.56 KBytes
  max/ min on nodes  :       7011.27       4330.62

    ORTHCH:  cpu time      0.3771: real time      0.3809
     LOOP+:  cpu time     11.1263: real time     11.2565


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      3.7143: real time      3.7379
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.8512: real time      3.8758

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.4178120E-01  (-0.2778952E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0918605 magnetization 

  free energy =  -0.180003158943E+04  energy without entropy=  -0.180003158943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0624
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3428: real time      0.3450
  RMM-DIIS:  cpu time      1.2228: real time      1.2321
    ORTHCH:  cpu time      0.1417: real time      0.1424
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8388: real time      1.8541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2113994E-02  (-0.2168964E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0917229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8753
  0.8753

  free energy =  -0.180003370342E+04  energy without entropy=  -0.180003370342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.3765: real time      1.3865
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9946: real time      2.0082

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3756332E-03  (-0.3722414E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0916219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  0.7796  0.7796

  free energy =  -0.180003407905E+04  energy without entropy=  -0.180003407905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3514: real time      0.3538
  RMM-DIIS:  cpu time      1.0514: real time      1.0585
    ORTHCH:  cpu time      0.1363: real time      0.1371
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.6144: real time      1.6252

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.5007910E-04  (-0.5551003E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0916219 magnetization 

  free energy =  -0.180003412913E+04  energy without entropy=  -0.180003412913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6805: real time      0.6845
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03412913 eV

  energy  without entropy=    -1800.03412913  energy(sigma->0) =    -1800.03412913
 
 d Force =-0.3950070E-01[-0.862E-01, 0.722E-02]  d Energy =-0.3928915E-01-0.212E-03
 d Force = 0.8246041E+00[ 0.568E+00, 0.108E+01]  d Ewald  = 0.8245697E+00 0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.288605    0.914944
  FORCE total and by dimension   15.847294    4.850720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.034129  see above
  kinetic energy EKIN   =        10.876806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157323 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3472: real time      0.3575
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135910.88 KBytes
  max/ min on nodes  :       7008.30       4333.26

    ORTHCH:  cpu time      0.3382: real time      0.3400
     LOOP+:  cpu time     11.0186: real time     11.1229


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0584
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8356: real time      3.8600
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9646: real time      3.9900

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4293432E-01  (-0.2590190E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0898791 magnetization 

  free energy =  -0.179999114473E+04  energy without entropy=  -0.179999114473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.1888: real time      1.1988
    ORTHCH:  cpu time      0.1365: real time      0.1371
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8093: real time      1.8229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052491E-02  (-0.2114413E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0894470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.5701

  free energy =  -0.179999319722E+04  energy without entropy=  -0.179999319722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.3932: real time      1.4032
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0150: real time      2.0288

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4049122E-03  (-0.4041033E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0891741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396  0.7396

  free energy =  -0.179999360214E+04  energy without entropy=  -0.179999360213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      0.9874: real time      1.0010
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5514: real time      1.5683

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3701992E-04  (-0.5544312E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0891741 magnetization 

  free energy =  -0.179999363916E+04  energy without entropy=  -0.179999363915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6812: real time      0.6851
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99363916 eV

  energy  without entropy=    -1799.99363915  energy(sigma->0) =    -1799.99363915
 
 d Force =-0.4070983E-01[-0.867E-01, 0.526E-02]  d Energy =-0.4048998E-01-0.220E-03
 d Force = 0.7746242E+00[ 0.528E+00, 0.102E+01]  d Ewald  = 0.7745416E+00 0.826E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.316480    0.928354
  FORCE total and by dimension   16.079555    5.039159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.993639  see above
  kinetic energy EKIN   =        10.836529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157111 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3340: real time      0.3748
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135917.29 KBytes
  max/ min on nodes  :       7006.34       4333.89

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.0454: real time     11.1681


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9738: real time      3.9993
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1046: real time      4.1312

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3849276E-01  (-0.2593984E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0873403 magnetization 

  free energy =  -0.179995510938E+04  energy without entropy=  -0.179995510938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1004: real time      0.1010
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3471: real time      0.3491
  RMM-DIIS:  cpu time      1.1921: real time      1.2004
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8517: real time      1.8637

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903141E-02  (-0.1984808E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0870353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4790
  0.4790

  free energy =  -0.179995701252E+04  energy without entropy=  -0.179995701252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3460: real time      0.3481
  RMM-DIIS:  cpu time      1.4237: real time      1.4368
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0422: real time      2.0590

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4015173E-03  (-0.4013694E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0868514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9084
  0.9084  0.9084

  free energy =  -0.179995741403E+04  energy without entropy=  -0.179995741403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3533: real time      0.3555
  RMM-DIIS:  cpu time      0.9892: real time      1.0030
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5550: real time      1.5720

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3084385E-04  (-0.5625099E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0868514 magnetization 

  free energy =  -0.179995744488E+04  energy without entropy=  -0.179995744488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6780: real time      0.6823
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95744488 eV

  energy  without entropy=    -1799.95744488  energy(sigma->0) =    -1799.95744488
 
 d Force =-0.3645586E-01[-0.812E-01, 0.826E-02]  d Energy =-0.3619428E-01-0.262E-03
 d Force = 0.7637506E+00[ 0.528E+00, 0.999E+00]  d Ewald  = 0.7635869E+00 0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.302605    0.942735
  FORCE total and by dimension   16.328649    5.172115
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.957445  see above
  kinetic energy EKIN   =        10.800534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156911 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3341: real time      0.3714
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135925.01 KBytes
  max/ min on nodes  :       7005.27       4334.88

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.2579: real time     11.3800


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9141: real time      3.9392
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0438: real time      4.0698

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2780927E-01  (-0.2347178E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0851503 magnetization 

  free energy =  -0.179992960477E+04  energy without entropy=  -0.179992960477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0627
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.2346: real time      1.2429
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8568: real time      1.8712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1721609E-02  (-0.1933055E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0845708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314

  free energy =  -0.179993132638E+04  energy without entropy=  -0.179993132638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.4178: real time      1.4280
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0392: real time      2.0530

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3994918E-03  (-0.4043703E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0843244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9820
  0.9820  0.9820

  free energy =  -0.179993172587E+04  energy without entropy=  -0.179993172587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3967: real time      0.3990
  RMM-DIIS:  cpu time      0.9857: real time      0.9939
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5945: real time      1.6062

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2259538E-04  (-0.5462387E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0843244 magnetization 

  free energy =  -0.179993174847E+04  energy without entropy=  -0.179993174847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6808: real time      0.6850
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93174847 eV

  energy  without entropy=    -1799.93174847  energy(sigma->0) =    -1799.93174847
 
 d Force =-0.2582739E-01[-0.691E-01, 0.175E-01]  d Energy =-0.2569641E-01-0.131E-03
 d Force = 0.7919774E+00[ 0.567E+00, 0.102E+01]  d Ewald  = 0.7917010E+00 0.276E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.283338    0.957268
  FORCE total and by dimension   16.580375    5.252797
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.931748  see above
  kinetic energy EKIN   =        10.775181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156567 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.3328: real time      0.3780
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135930.63 KBytes
  max/ min on nodes  :       7004.20       4335.33

    ORTHCH:  cpu time      0.3907: real time      0.3927
     LOOP+:  cpu time     11.2896: real time     11.4118


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8370: real time      3.8615
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.9685: real time      3.9938

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1024167E-01  (-0.2733892E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0820153 magnetization 

  free energy =  -0.179992148420E+04  energy without entropy=  -0.179992148420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.1991: real time      1.2075
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8178: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784742E-02  (-0.1824184E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0819004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234

  free energy =  -0.179992326894E+04  energy without entropy=  -0.179992326894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      1.3809: real time      1.3905
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0029: real time      2.0163

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3259413E-03  (-0.3301579E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0818271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  0.8212  0.8212

  free energy =  -0.179992359489E+04  energy without entropy=  -0.179992359489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4151: real time      0.4175
  RMM-DIIS:  cpu time      1.0448: real time      1.0586
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.6982: real time      1.7155

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3530596E-04  (-0.4769757E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0818271 magnetization 

  free energy =  -0.179992363019E+04  energy without entropy=  -0.179992363019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6821
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92363019 eV

  energy  without entropy=    -1799.92363019  energy(sigma->0) =    -1799.92363019
 
 d Force =-0.8230730E-02[-0.498E-01, 0.333E-01]  d Energy =-0.8118275E-02-0.112E-03
 d Force = 0.8575763E+00[ 0.643E+00, 0.107E+01]  d Ewald  = 0.8572034E+00 0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.286881    0.970725
  FORCE total and by dimension   16.813451    5.283692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.923630  see above
  kinetic energy EKIN   =        10.767399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156231 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.3418: real time      0.3821
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135932.52 KBytes
  max/ min on nodes  :       7001.14       4335.52

    ORTHCH:  cpu time      0.3449: real time      0.3470
     LOOP+:  cpu time     11.2073: real time     11.3295


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9576: real time      3.9845
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0901: real time      4.1178

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1462609E-01  (-0.2230399E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0791892 magnetization 

  free energy =  -0.179993822097E+04  energy without entropy=  -0.179993822097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.1929: real time      1.2014
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0585: real time      0.0589
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8300

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1669223E-02  (-0.1714790E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0791658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399

  free energy =  -0.179993989020E+04  energy without entropy=  -0.179993989020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.4080: real time      1.4180
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0270: real time      2.0407

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3671303E-03  (-0.3654997E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0791821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014  0.7014

  free energy =  -0.179994025733E+04  energy without entropy=  -0.179994025733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0629
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3456: real time      0.3478
  RMM-DIIS:  cpu time      0.9938: real time      1.0014
    ORTHCH:  cpu time      0.1626: real time      0.1717
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5736: real time      1.5958

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.3600317E-04  (-0.4337127E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0791821 magnetization 

  free energy =  -0.179994029333E+04  energy without entropy=  -0.179994029333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94029333 eV

  energy  without entropy=    -1799.94029333  energy(sigma->0) =    -1799.94029333
 
 d Force = 0.1653554E-01[-0.232E-01, 0.562E-01]  d Energy = 0.1666314E-01-0.128E-03
 d Force = 0.9557456E+00[ 0.750E+00, 0.116E+01]  d Ewald  = 0.9552915E+00 0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.589264    0.980683
  FORCE total and by dimension   16.985921    5.258035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.940293  see above
  kinetic energy EKIN   =        10.784279
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156015 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.3511: real time      0.3593
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135934.51 KBytes
  max/ min on nodes  :       7000.39       4337.04

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     11.2283: real time     11.3254


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9403: real time      3.9654
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0720: real time      4.0979

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4505202E-01  (-0.3035790E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0764710 magnetization 

  free energy =  -0.179998530935E+04  energy without entropy=  -0.179998530935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.1946: real time      1.2030
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1746618E-02  (-0.1800818E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0764574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.179998705597E+04  energy without entropy=  -0.179998705597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.3747: real time      1.5696
    ORTHCH:  cpu time      0.1323: real time      0.1600
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0538: real time      0.0630
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9854: real time      2.2199

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3667851E-03  (-0.3681196E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0764788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422  0.7422

  free energy =  -0.179998742275E+04  energy without entropy=  -0.179998742275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0519: real time      0.6071
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3438: real time      1.4187
  RMM-DIIS:  cpu time      0.9795: real time      0.9864
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5262: real time      3.1640

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.3057501E-04  (-0.4676017E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0764788 magnetization 

  free energy =  -0.179998745333E+04  energy without entropy=  -0.179998745333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6782: real time      0.6824
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98745333 eV

  energy  without entropy=    -1799.98745333  energy(sigma->0) =    -1799.98745333
 
 d Force = 0.4706032E-01[ 0.852E-02, 0.856E-01]  d Energy = 0.4716000E-01-0.997E-04
 d Force = 0.1077894E+01[ 0.878E+00, 0.128E+01]  d Ewald  = 0.1077399E+01 0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.819740    0.985402
  FORCE total and by dimension   17.067661    5.160356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.987453  see above
  kinetic energy EKIN   =        10.831498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.155955 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.756
 mean temperature <T/S>/<1/S>  :   280.756

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.3374: real time      0.4065
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135928.58 KBytes
  max/ min on nodes  :       6998.57       4337.28

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.1100: real time     13.1074


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9366: real time      3.9618
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0669: real time      4.0930

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7869739E-01  (-0.2810811E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0733880 magnetization 

  free energy =  -0.180006612014E+04  energy without entropy=  -0.180006612014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3528: real time      0.3553
  RMM-DIIS:  cpu time      1.1943: real time      1.2028
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8176: real time      1.8302

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1602152E-02  (-0.1666430E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0735070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.180006772229E+04  energy without entropy=  -0.180006772229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.3998: real time      1.4105
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0416: real time      2.0560

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3413843E-03  (-0.3402204E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0735973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  0.8515  0.8515

  free energy =  -0.180006806368E+04  energy without entropy=  -0.180006806368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4140: real time      0.4188
  RMM-DIIS:  cpu time      0.9728: real time      0.9850
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5985: real time      1.6166

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.2742995E-04  (-0.4493116E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0735973 magnetization 

  free energy =  -0.180006809111E+04  energy without entropy=  -0.180006809111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0596
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6837: real time      0.6877
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06809111 eV

  energy  without entropy=    -1800.06809111  energy(sigma->0) =    -1800.06809111
 
 d Force = 0.8054903E-01[ 0.425E-01, 0.119E+00]  d Energy = 0.8063778E-01-0.887E-04
 d Force = 0.1210883E+01[ 0.101E+01, 0.141E+01]  d Ewald  = 0.1210408E+01 0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.898995    0.982438
  FORCE total and by dimension   17.016333    4.973594
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.068091  see above
  kinetic energy EKIN   =        10.911938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156153 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.3369: real time      0.3712
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135921.27 KBytes
  max/ min on nodes  :       6997.81       4336.91

    ORTHCH:  cpu time      0.3366: real time      0.3384
     LOOP+:  cpu time     11.2364: real time     11.3626


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.7893: real time      3.8142
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.9183: real time      3.9442

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1108605E+00  (-0.2515862E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0698631 magnetization 

  free energy =  -0.180017892418E+04  energy without entropy=  -0.180017892418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3543: real time      0.3568
  RMM-DIIS:  cpu time      1.1908: real time      1.1993
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8147: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1658660E-02  (-0.1731435E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0703443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.180018058284E+04  energy without entropy=  -0.180018058284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0622
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4100: real time      0.4125
  RMM-DIIS:  cpu time      1.4170: real time      1.4271
    ORTHCH:  cpu time      0.1422: real time      0.1428
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1008: real time      2.1174

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3634040E-03  (-0.3632543E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0706864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  0.8183  0.8183

  free energy =  -0.180018094624E+04  energy without entropy=  -0.180018094624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3548: real time      0.3570
  RMM-DIIS:  cpu time      0.9854: real time      0.9927
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5523: real time      1.5630

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2703539E-04  (-0.4686438E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0706864 magnetization 

  free energy =  -0.180018097328E+04  energy without entropy=  -0.180018097328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7183: real time      0.7227
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.18097328 eV

  energy  without entropy=    -1800.18097328  energy(sigma->0) =    -1800.18097328
 
 d Force = 0.1127279E+00[ 0.738E-01, 0.152E+00]  d Energy = 0.1128822E+00-0.154E-03
 d Force = 0.1338079E+01[ 0.114E+01, 0.154E+01]  d Ewald  = 0.1337674E+01 0.406E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.821734    0.971463
  FORCE total and by dimension   16.826224    4.675281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.180973  see above
  kinetic energy EKIN   =        11.024260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.156713 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3605: real time      0.3682
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135921.49 KBytes
  max/ min on nodes  :       6996.48       4336.78

    ORTHCH:  cpu time      0.3446: real time      0.3466
     LOOP+:  cpu time     11.1656: real time     11.2516


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9691: real time      3.9942
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0988: real time      4.1249

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1361704E+00  (-0.2895980E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0663906 magnetization 

  free energy =  -0.180031711667E+04  energy without entropy=  -0.180031711667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3564: real time      0.3584
  RMM-DIIS:  cpu time      1.2122: real time      1.2203
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8414: real time      1.8531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774691E-02  (-0.1811744E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0672314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6148
  0.6148

  free energy =  -0.180031889136E+04  energy without entropy=  -0.180031889136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3536: real time      0.3558
  RMM-DIIS:  cpu time      1.4102: real time      1.4200
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0348: real time      2.0484

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4039771E-03  (-0.4028343E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0677704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970  0.6970

  free energy =  -0.180031929534E+04  energy without entropy=  -0.180031929534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      0.9830: real time      0.9898
    ORTHCH:  cpu time      0.1415: real time      0.1431
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5433: real time      1.5543

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.3472679E-04  (-0.4644207E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0677704 magnetization 

  free energy =  -0.180031933006E+04  energy without entropy=  -0.180031933006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0551
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7276: real time      0.7317
    FORCOR:  cpu time      0.1136: real time      0.1140
    FORHAR:  cpu time      0.0557: real time      0.0558
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31933006 eV

  energy  without entropy=    -1800.31933006  energy(sigma->0) =    -1800.31933006
 
 d Force = 0.1381224E+00[ 0.966E-01, 0.180E+00]  d Energy = 0.1383568E+00-0.234E-03
 d Force = 0.1441582E+01[ 0.124E+01, 0.164E+01]  d Ewald  = 0.1441285E+01 0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.595502    0.953199
  FORCE total and by dimension   16.509884    4.288533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.319330  see above
  kinetic energy EKIN   =        11.161694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.157636 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3383: real time      0.3763
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135918.34 KBytes
  max/ min on nodes  :       6996.60       4334.76

    ORTHCH:  cpu time      0.3403: real time      0.3421
     LOOP+:  cpu time     11.3261: real time     11.4390


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0581
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8959: real time      3.9213
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0675: real time      0.0682
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0356: real time      4.0624

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1498365E+00  (-0.3273036E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0629921 magnetization 

  free energy =  -0.180046913185E+04  energy without entropy=  -0.180046913185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0908
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.3638: real time      0.3663
  RMM-DIIS:  cpu time      1.2469: real time      1.2553
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9138: real time      1.9261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788207E-02  (-0.1844424E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0641765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.180047092006E+04  energy without entropy=  -0.180047092006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      1.4065: real time      1.4163
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0282: real time      2.0426

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3528730E-03  (-0.3532023E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0648583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166  0.7166

  free energy =  -0.180047127293E+04  energy without entropy=  -0.180047127293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      0.9905: real time      0.9977
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5508: real time      1.5613

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3216819E-04  (-0.4645032E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0648583 magnetization 

  free energy =  -0.180047130510E+04  energy without entropy=  -0.180047130510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6823
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47130510 eV

  energy  without entropy=    -1800.47130510  energy(sigma->0) =    -1800.47130510
 
 d Force = 0.1516657E+00[ 0.106E+00, 0.197E+00]  d Energy = 0.1519750E+00-0.309E-03
 d Force = 0.1504962E+01[ 0.129E+01, 0.172E+01]  d Ewald  = 0.1504802E+01 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.239602    0.929705
  FORCE total and by dimension   16.102965    3.974359
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.471305  see above
  kinetic energy EKIN   =        11.312459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158846 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.976
    WAVPRE:  cpu time      0.3807: real time      0.3891
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135924.79 KBytes
  max/ min on nodes  :       6996.25       4336.92

    ORTHCH:  cpu time      0.3354: real time      0.3373
     LOOP+:  cpu time     11.2733: real time     11.3595


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9006: real time      3.9258
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0298: real time      4.0561

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1475782E+00  (-0.2498316E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0600243 magnetization 

  free energy =  -0.180061885117E+04  energy without entropy=  -0.180061885117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.1876: real time      1.1960
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8086: real time      1.8206

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938181E-02  (-0.1990398E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0615256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.180062078935E+04  energy without entropy=  -0.180062078935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      1.4097: real time      1.4197
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0328: real time      2.0466

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4144571E-03  (-0.4171953E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0624354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6714
  0.6714  0.6714

  free energy =  -0.180062120381E+04  energy without entropy=  -0.180062120381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.0304: real time      1.0429
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6110

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3610115E-04  (-0.5065893E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0624354 magnetization 

  free energy =  -0.180062123991E+04  energy without entropy=  -0.180062123991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6793: real time      0.6836
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62123991 eV

  energy  without entropy=    -1800.62123991  energy(sigma->0) =    -1800.62123991
 
 d Force = 0.1494668E+00[ 0.994E-01, 0.200E+00]  d Energy = 0.1499348E+00-0.468E-03
 d Force = 0.1516256E+01[ 0.129E+01, 0.174E+01]  d Ewald  = 0.1516231E+01 0.248E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.782916    0.905218
  FORCE total and by dimension   15.678829    3.593665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.621240  see above
  kinetic energy EKIN   =        11.460939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160300 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.967
    WAVPRE:  cpu time      0.3332: real time      0.3804
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135923.59 KBytes
  max/ min on nodes  :       6996.59       4337.41

    ORTHCH:  cpu time      0.3391: real time      0.3411
     LOOP+:  cpu time     11.1700: real time     11.2978


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8068: real time      3.8307
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.9367: real time      3.9615

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1273355E+00  (-0.3090830E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0579937 magnetization 

  free energy =  -0.180074853926E+04  energy without entropy=  -0.180074853926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.1911: real time      1.2001
    ORTHCH:  cpu time      0.1646: real time      0.1654
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8376: real time      1.8503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102706E-02  (-0.2146453E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0594465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5543
  0.5543

  free energy =  -0.180075064197E+04  energy without entropy=  -0.180075064197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3476: real time      0.3497
  RMM-DIIS:  cpu time      1.4969: real time      1.5083
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1156: real time      2.1305

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4138721E-03  (-0.4167255E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0603161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572  0.6572

  free energy =  -0.180075105584E+04  energy without entropy=  -0.180075105584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.0069: real time      1.0202
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5662: real time      1.5828

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3591139E-04  (-0.5240251E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0603161 magnetization 

  free energy =  -0.180075109175E+04  energy without entropy=  -0.180075109175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6780: real time      0.6822
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.75109175 eV

  energy  without entropy=    -1800.75109175  energy(sigma->0) =    -1800.75109175
 
 d Force = 0.1292691E+00[ 0.738E-01, 0.185E+00]  d Energy = 0.1298518E+00-0.583E-03
 d Force = 0.1470564E+01[ 0.123E+01, 0.171E+01]  d Ewald  = 0.1470678E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.255708    0.884828
  FORCE total and by dimension   15.325668    3.166760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.751092  see above
  kinetic energy EKIN   =        11.589295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.161797 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.961
    WAVPRE:  cpu time      0.3342: real time      0.3725
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135921.83 KBytes
  max/ min on nodes  :       6994.69       4335.43

    ORTHCH:  cpu time      0.3381: real time      0.3400
     LOOP+:  cpu time     11.1777: real time     11.2972


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9819: real time      4.0073
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1132: real time      4.1395

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8943516E-01  (-0.3112783E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0559609 magnetization 

  free energy =  -0.180084049100E+04  energy without entropy=  -0.180084049100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      1.1944: real time      1.2026
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170819E-02  (-0.2227125E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0578455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5323
  0.5323

  free energy =  -0.180084266182E+04  energy without entropy=  -0.180084266182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3541: real time      0.3562
  RMM-DIIS:  cpu time      1.4983: real time      1.5096
    ORTHCH:  cpu time      0.1397: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1217: real time      2.1365

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.4201470E-03  (-0.4273248E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0589562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088  0.7088

  free energy =  -0.180084308197E+04  energy without entropy=  -0.180084308197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3521: real time      0.3542
  RMM-DIIS:  cpu time      1.0743: real time      1.0819
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0114: real time      0.0114
    --------------------------------------------
      LOOP:  cpu time      1.6480: real time      1.6588

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3457485E-04  (-0.5769366E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0589562 magnetization 

  free energy =  -0.180084311654E+04  energy without entropy=  -0.180084311654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6760: real time      0.6813
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.84311654 eV

  energy  without entropy=    -1800.84311654  energy(sigma->0) =    -1800.84311654
 
 d Force = 0.9141068E-01[ 0.310E-01, 0.152E+00]  d Energy = 0.9202479E-01-0.614E-03
 d Force = 0.1371780E+01[ 0.112E+01, 0.162E+01]  d Ewald  = 0.1372000E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.686755    0.874458
  FORCE total and by dimension   15.146052    3.299309
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.843117  see above
  kinetic energy EKIN   =        11.680040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163077 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.961
    WAVPRE:  cpu time      0.3516: real time      0.3602
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135920.44 KBytes
  max/ min on nodes  :       6993.12       4334.74

    ORTHCH:  cpu time      0.3347: real time      0.3367
     LOOP+:  cpu time     11.4079: real time     11.5199


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      3.9092: real time      3.9352
       DOS:  cpu time      0.0042: real time      0.0043
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0424: real time      4.0694

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3735720E-01  (-0.2805379E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0553184 magnetization 

  free energy =  -0.180088043916E+04  energy without entropy=  -0.180088043916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.4079: real time      0.4110
  RMM-DIIS:  cpu time      1.2072: real time      1.2162
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8873: real time      1.9009

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2296156E-02  (-0.2361431E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0572446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  0.5338

  free energy =  -0.180088273532E+04  energy without entropy=  -0.180088273532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.4071: real time      1.4169
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0288: real time      2.0423

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4332725E-03  (-0.4447856E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0583225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7413
  0.7413  0.7413

  free energy =  -0.180088316859E+04  energy without entropy=  -0.180088316859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3532: real time      0.3554
  RMM-DIIS:  cpu time      1.0559: real time      1.0634
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6308

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.3217554E-04  (-0.6108698E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0583225 magnetization 

  free energy =  -0.180088320077E+04  energy without entropy=  -0.180088320077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0592
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6795: real time      0.6836
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.88320077 eV

  energy  without entropy=    -1800.88320077  energy(sigma->0) =    -1800.88320077
 
 d Force = 0.3939618E-01[-0.249E-01, 0.104E+00]  d Energy = 0.4008423E-01-0.688E-03
 d Force = 0.1233154E+01[ 0.975E+00, 0.149E+01]  d Ewald  = 0.1233439E+01-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.291550    0.880090
  FORCE total and by dimension   15.243601    4.229763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.883201  see above
  kinetic energy EKIN   =        11.719196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164005 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.968
    WAVPRE:  cpu time      0.3328: real time      0.3774
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135911.09 KBytes
  max/ min on nodes  :       6990.70       4333.37

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.2848: real time     11.4088


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9328: real time      3.9588
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0640: real time      4.0910

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2221716E-01  (-0.2988406E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0561760 magnetization 

  free energy =  -0.180086095143E+04  energy without entropy=  -0.180086095143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0868
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3640: real time      0.3664
  RMM-DIIS:  cpu time      1.1979: real time      1.2063
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8582: real time      1.8706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2278533E-02  (-0.2349756E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0576522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.5775

  free energy =  -0.180086322997E+04  energy without entropy=  -0.180086322997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.3946: real time      1.4049
    ORTHCH:  cpu time      0.2179: real time      0.2187
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0910: real time      2.1051

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.3634345E-03  (-0.3775880E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0584847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  0.7954  0.7954

  free energy =  -0.180086359340E+04  energy without entropy=  -0.180086359340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3535: real time      0.3557
  RMM-DIIS:  cpu time      1.0680: real time      1.0755
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6327: real time      1.6436

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3020398E-04  (-0.5658202E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0584847 magnetization 

  free energy =  -0.180086362360E+04  energy without entropy=  -0.180086362360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0554
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6785: real time      0.6824
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.86362360 eV

  energy  without entropy=    -1800.86362360  energy(sigma->0) =    -1800.86362360
 
 d Force =-0.2027535E-01[-0.864E-01, 0.459E-01]  d Energy =-0.1957716E-01-0.698E-03
 d Force = 0.1076412E+01[ 0.816E+00, 0.134E+01]  d Ewald  = 0.1076717E+01-0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.350500    0.905150
  FORCE total and by dimension   15.677666    5.296364
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.863624  see above
  kinetic energy EKIN   =        11.699243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164381 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.3531: real time      0.3620
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135905.91 KBytes
  max/ min on nodes  :       6989.37       4333.94

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.3717: real time     11.4988


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7616: real time      3.7858
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8911: real time      3.9163

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.8151637E-01  (-0.3129498E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0576167 magnetization 

  free energy =  -0.180078207703E+04  energy without entropy=  -0.180078207703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.2504: real time      1.2587
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8729: real time      1.8867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2624606E-02  (-0.2705633E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0588848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6258
  0.6258

  free energy =  -0.180078470164E+04  energy without entropy=  -0.180078470164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3533: real time      0.3560
  RMM-DIIS:  cpu time      1.3958: real time      1.4056
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0201: real time      2.0341

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4690356E-03  (-0.4846308E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0596238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  0.8040  0.8040

  free energy =  -0.180078517067E+04  energy without entropy=  -0.180078517067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3522: real time      0.3546
  RMM-DIIS:  cpu time      1.0685: real time      1.0759
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6344: real time      1.6453

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.3849073E-04  (-0.6581343E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0596238 magnetization 

  free energy =  -0.180078520917E+04  energy without entropy=  -0.180078520917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0593
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6797: real time      0.6838
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0507: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78520917 eV

  energy  without entropy=    -1800.78520917  energy(sigma->0) =    -1800.78520917
 
 d Force =-0.7903725E-01[-0.145E+00,-0.131E-01]  d Energy =-0.7841444E-01-0.623E-03
 d Force = 0.9292000E+00[ 0.673E+00, 0.119E+01]  d Ewald  = 0.9294686E+00-0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.519607    0.949851
  FORCE total and by dimension   16.451909    6.468778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.785209  see above
  kinetic energy EKIN   =        11.621163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164046 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.429
 mean temperature <T/S>/<1/S>  :   295.429

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3410: real time      0.4091
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135898.06 KBytes
  max/ min on nodes  :       6991.52       4331.05

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.1338: real time     11.2779


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8557: real time      3.8797
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9906: real time      4.0156

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1293316E+00  (-0.3912958E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0603046 magnetization 

  free energy =  -0.180065583906E+04  energy without entropy=  -0.180065583906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.1880: real time      1.1978
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2866588E-02  (-0.2943725E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0610042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272

  free energy =  -0.180065870565E+04  energy without entropy=  -0.180065870565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3555: real time      0.3577
  RMM-DIIS:  cpu time      1.4031: real time      1.4135
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0295: real time      2.0435

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5497751E-03  (-0.5614906E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0614689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  0.7991  0.7991

  free energy =  -0.180065925542E+04  energy without entropy=  -0.180065925542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.1172: real time      1.1254
    ORTHCH:  cpu time      0.1993: real time      0.2001
       DOS:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.7407: real time      1.7523

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.4700907E-04  (-0.7124625E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0614689 magnetization 

  free energy =  -0.180065930243E+04  energy without entropy=  -0.180065930243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0603: real time      0.0606
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6808: real time      0.6848
    FORCOR:  cpu time      0.1022: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65930243 eV

  energy  without entropy=    -1800.65930243  energy(sigma->0) =    -1800.65930243
 
 d Force =-0.1265044E+00[-0.189E+00,-0.640E-01]  d Energy =-0.1259067E+00-0.598E-03
 d Force = 0.8206852E+00[ 0.575E+00, 0.107E+01]  d Ewald  = 0.8208860E+00-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     7.725551    1.009313
  FORCE total and by dimension   17.481821    7.674309
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.659302  see above
  kinetic energy EKIN   =        11.496201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163102 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.3367: real time      0.3815
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135901.91 KBytes
  max/ min on nodes  :       6990.37       4330.73

    ORTHCH:  cpu time      0.3388: real time      0.3406
     LOOP+:  cpu time     11.2851: real time     11.4208


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8624: real time      3.8892
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0581: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0105: real time      4.0383

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1551257E+00  (-0.4204011E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0635651 magnetization 

  free energy =  -0.180050412971E+04  energy without entropy=  -0.180050412971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0893
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.1961: real time      1.2045
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0004: real time      0.0457
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8426: real time      1.9001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2690031E-02  (-0.2769953E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0636341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.180050681974E+04  energy without entropy=  -0.180050681974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.3845: real time      1.3945
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0015: real time      2.0151

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4470450E-03  (-0.4617655E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0636909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  0.8092  0.8092

  free energy =  -0.180050726678E+04  energy without entropy=  -0.180050726678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      1.0660: real time      1.0738
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6413

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.4199680E-04  (-0.6798362E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0636909 magnetization 

  free energy =  -0.180050730878E+04  energy without entropy=  -0.180050730878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0645
    FORLOC:  cpu time      0.0525: real time      0.0532
    FORNL :  cpu time      0.6788: real time      0.6832
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50730878 eV

  energy  without entropy=    -1800.50730878  energy(sigma->0) =    -1800.50730878
 
 d Force =-0.1523719E+00[-0.209E+00,-0.957E-01]  d Energy =-0.1519937E+00-0.378E-03
 d Force = 0.7757367E+00[ 0.546E+00, 0.101E+01]  d Ewald  = 0.7758552E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.868332    1.074811
  FORCE total and by dimension   18.616270    8.814163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.507309  see above
  kinetic energy EKIN   =        11.345746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.161563 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.035
    WAVPRE:  cpu time      0.3476: real time      0.3596
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135896.63 KBytes
  max/ min on nodes  :       6990.26       4330.02

    ORTHCH:  cpu time      0.3374: real time      0.3395
     LOOP+:  cpu time     11.2226: real time     11.3720


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9222: real time      3.9478
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0574: real time      4.0840

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1523614E+00  (-0.3194832E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0663165 magnetization 

  free energy =  -0.180035490536E+04  energy without entropy=  -0.180035490536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0631
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3542: real time      0.3564
  RMM-DIIS:  cpu time      1.2170: real time      1.2255
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8438: real time      1.8583

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2444413E-02  (-0.2505344E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0660225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5525
  0.5525

  free energy =  -0.180035734978E+04  energy without entropy=  -0.180035734978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3524: real time      0.3548
  RMM-DIIS:  cpu time      1.4422: real time      1.4521
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0628: real time      2.0767

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.4172934E-03  (-0.4272225E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0659305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  0.7645  0.7645

  free energy =  -0.180035776707E+04  energy without entropy=  -0.180035776707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3540: real time      0.3562
  RMM-DIIS:  cpu time      1.0237: real time      1.0314
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5886: real time      1.5996

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3859679E-04  (-0.6064227E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0659305 magnetization 

  free energy =  -0.180035780567E+04  energy without entropy=  -0.180035780567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6851
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35780567 eV

  energy  without entropy=    -1800.35780567  energy(sigma->0) =    -1800.35780567
 
 d Force =-0.1498303E+00[-0.199E+00,-0.100E+00]  d Energy =-0.1495031E+00-0.327E-03
 d Force = 0.8082747E+00[ 0.597E+00, 0.102E+01]  d Ewald  = 0.8083306E+00-0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.832110    1.135362
  FORCE total and by dimension   19.665046    9.774521
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.357806  see above
  kinetic energy EKIN   =        11.197841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159964 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.036
    WAVPRE:  cpu time      0.3349: real time      0.3821
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135889.62 KBytes
  max/ min on nodes  :       6989.95       4328.05

    ORTHCH:  cpu time      0.3404: real time      0.3423
     LOOP+:  cpu time     11.2596: real time     11.4154


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8668: real time      3.8912
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0016: real time      4.0269

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1200427E+00  (-0.2959860E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0681707 magnetization 

  free energy =  -0.180023772441E+04  energy without entropy=  -0.180023772441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3522: real time      0.3543
  RMM-DIIS:  cpu time      1.2662: real time      1.2761
    ORTHCH:  cpu time      0.1768: real time      0.1775
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9263: real time      1.9398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2126218E-02  (-0.2176508E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0680133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.5490

  free energy =  -0.180023985063E+04  energy without entropy=  -0.180023985063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3526
  RMM-DIIS:  cpu time      1.3988: real time      1.4093
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0211: real time      2.0352

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3735210E-03  (-0.3841440E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0679689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280  0.7280

  free energy =  -0.180024022415E+04  energy without entropy=  -0.180024022415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0938
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3456: real time      0.3477
  RMM-DIIS:  cpu time      0.9974: real time      1.0045
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5884: real time      1.5989

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3590103E-04  (-0.5352085E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0679689 magnetization 

  free energy =  -0.180024026005E+04  energy without entropy=  -0.180024026005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7445: real time      0.7494
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24026005 eV

  energy  without entropy=    -1800.24026005  energy(sigma->0) =    -1800.24026005
 
 d Force =-0.1177895E+00[-0.160E+00,-0.752E-01]  d Energy =-0.1175456E+00-0.244E-03
 d Force = 0.9157532E+00[ 0.720E+00, 0.111E+01]  d Ewald  = 0.9157905E+00-0.373E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.480964    1.179053
  FORCE total and by dimension   20.421802   10.420902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.240260  see above
  kinetic energy EKIN   =        11.081514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158746 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.026
    WAVPRE:  cpu time      0.4120: real time      0.4627
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135882.06 KBytes
  max/ min on nodes  :       6989.20       4328.75

    ORTHCH:  cpu time      0.3400: real time      0.3421
     LOOP+:  cpu time     11.3866: real time     11.5127


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8427: real time      3.8670
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9715: real time      3.9967

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6484977E-01  (-0.2990838E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0695996 magnetization 

  free energy =  -0.180017537437E+04  energy without entropy=  -0.180017537437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.2243: real time      1.2503
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8527: real time      1.8832

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1964304E-02  (-0.2012494E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0695953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6084
  0.6084

  free energy =  -0.180017733868E+04  energy without entropy=  -0.180017733868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.3856: real time      1.3957
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0062: real time      2.0201

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3492463E-03  (-0.3521081E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0696314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353  0.7353

  free energy =  -0.180017768792E+04  energy without entropy=  -0.180017768792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0832
    SETDIJ:  cpu time      0.0237: real time      0.0238
    EDDIAG:  cpu time      0.3621: real time      0.3642
  RMM-DIIS:  cpu time      0.9842: real time      0.9916
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5893: real time      1.6034

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.3722844E-04  (-0.4923783E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0696314 magnetization 

  free energy =  -0.180017772515E+04  energy without entropy=  -0.180017772515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6849: real time      0.6889
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17772515 eV

  energy  without entropy=    -1800.17772515  energy(sigma->0) =    -1800.17772515
 
 d Force =-0.6278576E-01[-0.101E+00,-0.246E-01]  d Energy =-0.6253489E-01-0.251E-03
 d Force = 0.1077229E+01[ 0.890E+00, 0.126E+01]  d Ewald  = 0.1077308E+01-0.786E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.721327    1.197343
  FORCE total and by dimension   20.738595   10.661703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.177725  see above
  kinetic energy EKIN   =        11.019325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.158400 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.3518: real time      0.3594
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135885.73 KBytes
  max/ min on nodes  :       6988.65       4331.30

    ORTHCH:  cpu time      0.3384: real time      0.3407
     LOOP+:  cpu time     11.1482: real time     11.2504


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0655: real time      4.0905
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1990: real time      4.2249

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2779559E-03  (-0.2639500E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0700102 magnetization 

  free energy =  -0.180017740997E+04  energy without entropy=  -0.180017740997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.1897: real time      1.2024
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1780295E-02  (-0.1829679E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0703337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6920
  0.6920

  free energy =  -0.180017919026E+04  energy without entropy=  -0.180017919026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.4030: real time      1.4128
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0253: real time      2.0387

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3269404E-03  (-0.3264486E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0705791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  0.7281  0.7281

  free energy =  -0.180017951720E+04  energy without entropy=  -0.180017951720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3521: real time      0.3542
  RMM-DIIS:  cpu time      0.9580: real time      0.9649
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5222: real time      1.5323

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.3515308E-04  (-0.4298178E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0705791 magnetization 

  free energy =  -0.180017955236E+04  energy without entropy=  -0.180017955236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0583
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17955236 eV

  energy  without entropy=    -1800.17955236  energy(sigma->0) =    -1800.17955236
 
 d Force = 0.1637472E-02[-0.363E-01, 0.396E-01]  d Energy = 0.1827204E-02-0.190E-03
 d Force = 0.1257375E+01[ 0.107E+01, 0.144E+01]  d Ewald  = 0.1257494E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.515005    1.187083
  FORCE total and by dimension   20.560877   10.459526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.179552  see above
  kinetic energy EKIN   =        11.020533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.159020 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3316: real time      0.3783
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135885.88 KBytes
  max/ min on nodes  :       6988.71       4329.53

    ORTHCH:  cpu time      0.3393: real time      0.3412
     LOOP+:  cpu time     11.2625: real time     11.3856


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9874: real time      4.0142
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.1180: real time      4.1456

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5704507E-01  (-0.3058674E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0695199 magnetization 

  free energy =  -0.180023656228E+04  energy without entropy=  -0.180023656228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.1851: real time      1.1949
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8097: real time      1.8232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1988702E-02  (-0.2038364E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0703108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.180023855098E+04  energy without entropy=  -0.180023855098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0694
    SETDIJ:  cpu time      0.0156: real time      0.0157
    EDDIAG:  cpu time      0.4084: real time      0.4134
  RMM-DIIS:  cpu time      1.4147: real time      1.4246
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1075: real time      2.1238

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3953206E-03  (-0.3977947E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0707949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295  0.6295

  free energy =  -0.180023894630E+04  energy without entropy=  -0.180023894630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3487: real time      0.3528
  RMM-DIIS:  cpu time      0.9808: real time      0.9881
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5667: real time      1.5793

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.3925346E-04  (-0.4901879E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0707949 magnetization 

  free energy =  -0.180023898555E+04  energy without entropy=  -0.180023898555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      1.2028: real time      1.2142
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23898555 eV

  energy  without entropy=    -1800.23898555  energy(sigma->0) =    -1800.23898555
 
 d Force = 0.5916792E-01[ 0.175E-01, 0.101E+00]  d Energy = 0.5943319E-01-0.265E-03
 d Force = 0.1415576E+01[ 0.122E+01, 0.161E+01]  d Ewald  = 0.1415704E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.892938    1.151554
  FORCE total and by dimension   19.945509    9.844894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.238986  see above
  kinetic energy EKIN   =        11.078400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.160586 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.966
    WAVPRE:  cpu time      0.3353: real time      0.3721
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135880.52 KBytes
  max/ min on nodes  :       6990.33       4328.23

    ORTHCH:  cpu time      0.3357: real time      0.3375
     LOOP+:  cpu time     11.8297: real time     11.9566


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9943: real time      4.0189
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1255: real time      4.1510

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9376495E-01  (-0.3382411E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0687680 magnetization 

  free energy =  -0.180033271125E+04  energy without entropy=  -0.180033271125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3558
  RMM-DIIS:  cpu time      1.1359: real time      2.4185
    ORTHCH:  cpu time      0.1516: real time      0.1527
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      0.0743: real time      0.0746
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7922: real time      3.0822

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2248122E-02  (-0.2280313E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0699977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5300
  0.5300

  free energy =  -0.180033495937E+04  energy without entropy=  -0.180033495937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0631
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.3989: real time      1.4092
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0198: real time      2.0365

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4312858E-03  (-0.4385507E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0707242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491  0.5491

  free energy =  -0.180033539066E+04  energy without entropy=  -0.180033539066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3527: real time      0.3551
  RMM-DIIS:  cpu time      1.0377: real time      1.0452
    ORTHCH:  cpu time      0.1367: real time      0.1374
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.6010: real time      1.6121

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.4505825E-04  (-0.5816667E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0707242 magnetization 

  free energy =  -0.180033543571E+04  energy without entropy=  -0.180033543571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6780: real time      0.6822
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.33543571 eV

  energy  without entropy=    -1800.33543571  energy(sigma->0) =    -1800.33543571
 
 d Force = 0.9620187E-01[ 0.482E-01, 0.144E+00]  d Energy = 0.9645016E-01-0.248E-03
 d Force = 0.1517426E+01[ 0.131E+01, 0.173E+01]  d Ewald  = 0.1517482E+01-0.567E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.946634    1.099054
  FORCE total and by dimension   19.036180    8.908168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.335436  see above
  kinetic energy EKIN   =        11.172816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162620 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.952
    WAVPRE:  cpu time      0.3528: real time      0.3609
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135882.88 KBytes
  max/ min on nodes  :       6989.01       4327.18

    ORTHCH:  cpu time      0.3389: real time      0.3409
     LOOP+:  cpu time     11.2610: real time     12.6252


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8601: real time      3.8852
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9966: real time      4.0226

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1033516E+00  (-0.3084388E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0682608 magnetization 

  free energy =  -0.180043874223E+04  energy without entropy=  -0.180043874223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.1890: real time      1.2001
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2240138E-02  (-0.2284151E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0696649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4602
  0.4602

  free energy =  -0.180044098237E+04  energy without entropy=  -0.180044098237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0871
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.4257: real time      0.4280
  RMM-DIIS:  cpu time      1.4063: real time      1.4179
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1291: real time      2.1446

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3855025E-03  (-0.3948842E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0704827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6412
  0.6412  0.6412

  free energy =  -0.180044136787E+04  energy without entropy=  -0.180044136787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      0.9968: real time      1.0163
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5578: real time      1.5806

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3386276E-04  (-0.5744436E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0704827 magnetization 

  free energy =  -0.180044140173E+04  energy without entropy=  -0.180044140173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6764: real time      0.6805
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44140173 eV

  energy  without entropy=    -1800.44140173  energy(sigma->0) =    -1800.44140173
 
 d Force = 0.1058294E+00[ 0.511E-01, 0.161E+00]  d Energy = 0.1059660E+00-0.137E-03
 d Force = 0.1543933E+01[ 0.131E+01, 0.177E+01]  d Ewald  = 0.1543851E+01 0.811E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.794371    1.040521
  FORCE total and by dimension   18.022353    7.765165
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.441402  see above
  kinetic energy EKIN   =        11.276827
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164574 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.939 BETA=-0.947
    WAVPRE:  cpu time      0.3508: real time      0.3596
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135882.50 KBytes
  max/ min on nodes  :       6988.49       4326.15

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.2476: real time     11.3497


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8326: real time      3.8587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9611: real time      3.9881

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.8566804E-01  (-0.3624413E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0677911 magnetization 

  free energy =  -0.180052703592E+04  energy without entropy=  -0.180052703592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3451: real time      0.3473
  RMM-DIIS:  cpu time      1.1952: real time      1.2061
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8119: real time      1.8265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2492794E-02  (-0.2601657E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0694745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5721
  0.5721

  free energy =  -0.180052952871E+04  energy without entropy=  -0.180052952871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0798
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3420: real time      0.3441
  RMM-DIIS:  cpu time      1.4119: real time      1.4221
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0248: real time      2.0571

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.4242467E-03  (-0.4397777E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0704726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8480
  0.8480  0.8480

  free energy =  -0.180052995296E+04  energy without entropy=  -0.180052995296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.0555: real time      1.0634
    ORTHCH:  cpu time      0.1857: real time      0.1864
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6756

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.3515132E-04  (-0.7096320E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0704726 magnetization 

  free energy =  -0.180052998811E+04  energy without entropy=  -0.180052998811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6933: real time      0.6975
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52998811 eV

  energy  without entropy=    -1800.52998811  energy(sigma->0) =    -1800.52998811
 
 d Force = 0.8871465E-01[ 0.285E-01, 0.149E+00]  d Energy = 0.8858637E-01 0.128E-03
 d Force = 0.1494197E+01[ 0.125E+01, 0.174E+01]  d Ewald  = 0.1493957E+01 0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.566071    0.987051
  FORCE total and by dimension   17.096231    6.543433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.529988  see above
  kinetic energy EKIN   =        11.364074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.165914 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   289.926
 mean temperature <T/S>/<1/S>  :   289.926

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.952
    WAVPRE:  cpu time      0.3473: real time      0.3685
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135882.72 KBytes
  max/ min on nodes  :       6987.62       4324.83

    ORTHCH:  cpu time      0.3341: real time      0.3360
     LOOP+:  cpu time     11.1903: real time     11.3106


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8766: real time      3.9009
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0096: real time      4.0347

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4814840E-01  (-0.3630404E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0683585 magnetization 

  free energy =  -0.180057810136E+04  energy without entropy=  -0.180057810136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.2605: real time      1.2713
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8816: real time      1.8961

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2734282E-02  (-0.2849699E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0701895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

  free energy =  -0.180058083564E+04  energy without entropy=  -0.180058083564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3478: real time      0.3502
  RMM-DIIS:  cpu time      1.4029: real time      1.4129
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0239: real time      2.0376

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5464928E-03  (-0.5680947E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0712696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  0.8228  0.8228

  free energy =  -0.180058138213E+04  energy without entropy=  -0.180058138213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.0594: real time      1.0670
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6321

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2801358E-04  (-0.6916677E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0712696 magnetization 

  free energy =  -0.180058141015E+04  energy without entropy=  -0.180058141015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6839
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58141015 eV

  energy  without entropy=    -1800.58141015  energy(sigma->0) =    -1800.58141015
 
 d Force = 0.5155668E-01[-0.115E-01, 0.115E+00]  d Energy = 0.5142204E-01 0.135E-03
 d Force = 0.1383497E+01[ 0.113E+01, 0.164E+01]  d Ewald  = 0.1383096E+01 0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.371149    0.946411
  FORCE total and by dimension   16.392327    5.349420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.581410  see above
  kinetic energy EKIN   =        11.414711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166699 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.966
    WAVPRE:  cpu time      0.3295: real time      0.3871
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135895.19 KBytes
  max/ min on nodes  :       6988.05       4323.94

    ORTHCH:  cpu time      0.3384: real time      0.3406
     LOOP+:  cpu time     11.2365: real time     11.3717


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      4.0043: real time      4.0308
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.1355: real time      4.1628

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8132793E-03  (-0.3609504E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0708661 magnetization 

  free energy =  -0.180058219541E+04  energy without entropy=  -0.180058219541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3698: real time      0.3720
  RMM-DIIS:  cpu time      1.1881: real time      1.1965
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8282: real time      1.8402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2644815E-02  (-0.2711003E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0716563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.180058484023E+04  energy without entropy=  -0.180058484023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.4327: real time      1.4527
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0586: real time      0.0590
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0513: real time      2.0750

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4967071E-03  (-0.5142227E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0722858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  0.7706  0.7706

  free energy =  -0.180058533694E+04  energy without entropy=  -0.180058533694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3545: real time      0.3567
  RMM-DIIS:  cpu time      1.0404: real time      1.0480
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6061: real time      1.6172

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.4259784E-04  (-0.6683614E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0722858 magnetization 

  free energy =  -0.180058537953E+04  energy without entropy=  -0.180058537953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0557
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6828
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58537953 eV

  energy  without entropy=    -1800.58537953  energy(sigma->0) =    -1800.58537953
 
 d Force = 0.4089680E-02[-0.591E-01, 0.673E-01]  d Energy = 0.3969386E-02 0.120E-03
 d Force = 0.1236956E+01[ 0.982E+00, 0.149E+01]  d Ewald  = 0.1236463E+01 0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0904


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.401501    0.921975
  FORCE total and by dimension   15.969073    4.364407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.585380  see above
  kinetic energy EKIN   =        11.418463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166917 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.3323: real time      0.3788
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135895.70 KBytes
  max/ min on nodes  :       6990.37       4325.13

    ORTHCH:  cpu time      0.3374: real time      0.3393
     LOOP+:  cpu time     11.3453: real time     11.5106


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9529: real time      3.9861
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0842: real time      4.1184

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4712936E-01  (-0.3657638E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0729858 magnetization 

  free energy =  -0.180053820757E+04  energy without entropy=  -0.180053820757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3537: real time      0.3560
  RMM-DIIS:  cpu time      1.2349: real time      1.2457
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8617: real time      1.8761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2597449E-02  (-0.2660798E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0735984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.6096

  free energy =  -0.180054080502E+04  energy without entropy=  -0.180054080502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3483: real time      0.3506
  RMM-DIIS:  cpu time      1.3880: real time      1.3986
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0088: real time      2.0230

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4422467E-03  (-0.4640062E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0741913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009  0.7009

  free energy =  -0.180054124727E+04  energy without entropy=  -0.180054124727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3501: real time      0.3618
  RMM-DIIS:  cpu time      1.0343: real time      1.0477
    ORTHCH:  cpu time      0.1420: real time      0.1427
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5988: real time      1.6252

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4147567E-04  (-0.6539748E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0741913 magnetization 

  free energy =  -0.180054128874E+04  energy without entropy=  -0.180054128874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6815: real time      0.6854
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54128874 eV

  energy  without entropy=    -1800.54128874  energy(sigma->0) =    -1800.54128874
 
 d Force =-0.4399398E-01[-0.105E+00, 0.170E-01]  d Energy =-0.4409079E-01 0.968E-04
 d Force = 0.1082595E+01[ 0.832E+00, 0.133E+01]  d Ewald  = 0.1082076E+01 0.519E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.452941    0.913390
  FORCE total and by dimension   15.820382    4.418393
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.541289  see above
  kinetic energy EKIN   =        11.374634
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166654 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3532: real time      0.3620
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135900.01 KBytes
  max/ min on nodes  :       6988.70       4326.05

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     11.2797: real time     11.4131


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8104: real time      3.8349
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9393: real time      3.9647

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8775907E-01  (-0.3317099E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0763569 magnetization 

  free energy =  -0.180045348820E+04  energy without entropy=  -0.180045348820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.1928: real time      1.2009
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2430126E-02  (-0.2472216E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0762431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  0.5388

  free energy =  -0.180045591833E+04  energy without entropy=  -0.180045591833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.3867: real time      1.3964
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0066: real time      2.0200

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3896846E-03  (-0.4089961E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0764177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  0.7167  0.7167

  free energy =  -0.180045630801E+04  energy without entropy=  -0.180045630801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.0180: real time      1.0327
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5778: real time      1.5959

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4190821E-04  (-0.6253452E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0764177 magnetization 

  free energy =  -0.180045634992E+04  energy without entropy=  -0.180045634992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7261: real time      0.7305
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45634992 eV

  energy  without entropy=    -1800.45634992  energy(sigma->0) =    -1800.45634992
 
 d Force =-0.8486210E-01[-0.142E+00,-0.276E-01]  d Energy =-0.8493882E-01 0.767E-04
 d Force = 0.9456421E+00[ 0.704E+00, 0.119E+01]  d Ewald  = 0.9451475E+00 0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.475967    0.917216
  FORCE total and by dimension   15.886648    4.444350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.456350  see above
  kinetic energy EKIN   =        11.290301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166049 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.3366: real time      0.3755
    FEWALD:  cpu time      0.0073: real time      0.0075

 real space projection operators:
  total allocation   :     135899.49 KBytes
  max/ min on nodes  :       6989.31       4325.48

    ORTHCH:  cpu time      0.3413: real time      0.3432
     LOOP+:  cpu time     11.0947: real time     11.2170


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.6513: real time      3.6792
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7805: real time      3.8093

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.1163152E+00  (-0.3447675E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0793032 magnetization 

  free energy =  -0.180033999286E+04  energy without entropy=  -0.180033999286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1033
    SETDIJ:  cpu time      0.0177: real time      0.0177
    EDDIAG:  cpu time      0.4222: real time      0.4245
  RMM-DIIS:  cpu time      1.1866: real time      1.1951
    ORTHCH:  cpu time      0.1419: real time      0.1427
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9334: real time      1.9458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2436578E-02  (-0.2530535E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0790410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

  free energy =  -0.180034242944E+04  energy without entropy=  -0.180034242944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.4021: real time      1.4122
    ORTHCH:  cpu time      0.1386: real time      0.1408
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0228: real time      2.0382

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4441426E-03  (-0.4617443E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0793335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  0.7711  0.7711

  free energy =  -0.180034287358E+04  energy without entropy=  -0.180034287358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.0181: real time      1.0290
    ORTHCH:  cpu time      0.1276: real time      0.1416
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5667: real time      1.5942

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3499442E-04  (-0.6205099E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0793335 magnetization 

  free energy =  -0.180034290857E+04  energy without entropy=  -0.180034290857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0548
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6928: real time      0.6969
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34290857 eV

  energy  without entropy=    -1800.34290857  energy(sigma->0) =    -1800.34290857
 
 d Force =-0.1133035E+00[-0.166E+00,-0.605E-01]  d Energy =-0.1134413E+00 0.138E-03
 d Force = 0.8451042E+00[ 0.616E+00, 0.107E+01]  d Ewald  = 0.8446846E+00 0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.474537    0.929439
  FORCE total and by dimension   16.098350    4.446361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.342909  see above
  kinetic energy EKIN   =        11.177746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.165162 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
    WAVPRE:  cpu time      0.3506: real time      0.3592
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135901.69 KBytes
  max/ min on nodes  :       6985.74       4323.50

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.0468: real time     11.1562


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.6920: real time      3.7158
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.8235: real time      3.8482

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.1296369E+00  (-0.4344409E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0829992 magnetization 

  free energy =  -0.180021323665E+04  energy without entropy=  -0.180021323665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3531: real time      0.3552
  RMM-DIIS:  cpu time      1.1954: real time      1.2037
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8188: real time      1.8324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2487709E-02  (-0.2564840E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0822634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6070

  free energy =  -0.180021572436E+04  energy without entropy=  -0.180021572436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3530: real time      0.3554
  RMM-DIIS:  cpu time      1.3977: real time      1.4077
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0215: real time      2.0352

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4289672E-03  (-0.4451447E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0822270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498  0.7498

  free energy =  -0.180021615333E+04  energy without entropy=  -0.180021615333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4276: real time      0.4299
  RMM-DIIS:  cpu time      0.9586: real time      1.5228
    ORTHCH:  cpu time      0.1379: real time      0.1387
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5959: real time      2.1637

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3797201E-04  (-0.6232988E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0822270 magnetization 

  free energy =  -0.180021619130E+04  energy without entropy=  -0.180021619130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6721: real time      0.6762
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21619130 eV

  energy  without entropy=    -1800.21619130  energy(sigma->0) =    -1800.21619130
 
 d Force =-0.1266704E+00[-0.175E+00,-0.785E-01]  d Energy =-0.1267173E+00 0.469E-04
 d Force = 0.7923248E+00[ 0.578E+00, 0.101E+01]  d Ewald  = 0.7919955E+00 0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.447224    0.946024
  FORCE total and by dimension   16.385616    4.422924
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.216191  see above
  kinetic energy EKIN   =        11.051906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164285 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.3346: real time      0.3788
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135903.84 KBytes
  max/ min on nodes  :       6984.70       4324.98

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     10.9596: real time     11.6358


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7347: real time      3.7586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8628: real time      3.8876

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1270447E+00  (-0.3689075E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0858632 magnetization 

  free energy =  -0.180008910866E+04  energy without entropy=  -0.180008910866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3544: real time      0.3565
  RMM-DIIS:  cpu time      1.2821: real time      1.2912
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0908: real time      0.0912
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9407: real time      1.9534

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2190145E-02  (-0.2235084E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0853484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  0.6144

  free energy =  -0.180009129881E+04  energy without entropy=  -0.180009129881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3505: real time      0.3534
  RMM-DIIS:  cpu time      1.4039: real time      1.4144
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0262: real time      2.0412

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4071636E-03  (-0.4194339E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0853288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875  0.6875

  free energy =  -0.180009170597E+04  energy without entropy=  -0.180009170597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      0.9835: real time      0.9909
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5434: real time      1.5542

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3877256E-04  (-0.5424647E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0853288 magnetization 

  free energy =  -0.180009174474E+04  energy without entropy=  -0.180009174474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.09174474 eV

  energy  without entropy=    -1800.09174474  energy(sigma->0) =    -1800.09174474
 
 d Force =-0.1244927E+00[-0.168E+00,-0.806E-01]  d Energy =-0.1244466E+00-0.461E-04
 d Force = 0.7908845E+00[ 0.589E+00, 0.993E+00]  d Ewald  = 0.7906677E+00 0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.740425    0.963723
  FORCE total and by dimension   16.692169    4.371866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.091745  see above
  kinetic energy EKIN   =        10.928216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163529 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.3737: real time      0.4151
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135892.27 KBytes
  max/ min on nodes  :       6984.05       4324.29

    ORTHCH:  cpu time      0.3417: real time      0.3436
     LOOP+:  cpu time     11.1203: real time     11.2371


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7112: real time      3.7355
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8421: real time      3.8674

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1099476E+00  (-0.3150324E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0885899 magnetization 

  free energy =  -0.179998175835E+04  energy without entropy=  -0.179998175835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0810
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3524: real time      0.3544
  RMM-DIIS:  cpu time      1.1937: real time      1.2020
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8392: real time      1.8511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1878715E-02  (-0.1933842E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0880150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.179998363706E+04  energy without entropy=  -0.179998363706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.4270: real time      1.4372
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0428: real time      2.0566

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3553038E-03  (-0.3650061E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0880533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.179998399237E+04  energy without entropy=  -0.179998399237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3528: real time      0.3550
  RMM-DIIS:  cpu time      1.0372: real time      1.0445
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6013: real time      1.6120

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3741887E-04  (-0.5184583E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0880533 magnetization 

  free energy =  -0.179998402979E+04  energy without entropy=  -0.179998402979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6768: real time      0.6810
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98402979 eV

  energy  without entropy=    -1799.98402979  energy(sigma->0) =    -1799.98402979
 
 d Force =-0.1078122E+00[-0.148E+00,-0.677E-01]  d Energy =-0.1077150E+00-0.972E-04
 d Force = 0.8375546E+00[ 0.646E+00, 0.103E+01]  d Ewald  = 0.8374301E+00 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.181979    0.979685
  FORCE total and by dimension   16.968646    4.816374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.984030  see above
  kinetic energy EKIN   =        10.821085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162945 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.3284: real time      0.3861
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135897.68 KBytes
  max/ min on nodes  :       6984.00       4323.67

    ORTHCH:  cpu time      0.3282: real time      0.3302
     LOOP+:  cpu time     11.0101: real time     11.1423


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0654: real time      4.0921
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1973: real time      4.2248

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8102044E-01  (-0.2159122E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0906611 magnetization 

  free energy =  -0.179990297192E+04  energy without entropy=  -0.179990297192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0801
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.1878: real time      1.1961
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8229: real time      1.8386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555106E-02  (-0.1593710E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0903914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.179990452703E+04  energy without entropy=  -0.179990452703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.4057: real time      1.4157
    ORTHCH:  cpu time      0.1360: real time      0.1367
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0228: real time      2.0364

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3290480E-03  (-0.3384211E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0905355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.179990485608E+04  energy without entropy=  -0.179990485608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      0.9240: real time      0.9304
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4858: real time      1.4956

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.2703923E-04  (-0.4046602E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0905355 magnetization 

  free energy =  -0.179990488312E+04  energy without entropy=  -0.179990488312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0593
    FORLOC:  cpu time      0.0378: real time      0.0379
    FORNL :  cpu time      0.6810: real time      0.6849
    FORCOR:  cpu time      0.1004: real time      0.1009
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90488312 eV

  energy  without entropy=    -1799.90488312  energy(sigma->0) =    -1799.90488312
 
 d Force =-0.7917142E-01[-0.117E+00,-0.418E-01]  d Energy =-0.7914667E-01-0.247E-04
 d Force = 0.9232306E+00[ 0.739E+00, 0.111E+01]  d Ewald  = 0.9231917E+00 0.388E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.464052    0.992219
  FORCE total and by dimension   17.185734    5.158473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.904883  see above
  kinetic energy EKIN   =        10.742407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162476 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
    WAVPRE:  cpu time      0.3334: real time      0.3845
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135893.23 KBytes
  max/ min on nodes  :       6984.59       4324.48

    ORTHCH:  cpu time      0.3405: real time      0.3424
     LOOP+:  cpu time     11.2350: real time     11.3824


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0670: real time      4.0939
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.1951: real time      4.2229

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4362979E-01  (-0.2583752E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0927488 magnetization 

  free energy =  -0.179986122629E+04  energy without entropy=  -0.179986122629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3518: real time      0.3544
  RMM-DIIS:  cpu time      1.1889: real time      1.1971
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1416790E-02  (-0.1460922E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0923529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.179986264308E+04  energy without entropy=  -0.179986264308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4278: real time      1.4402
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0476: real time      2.0637

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.2814102E-03  (-0.2863761E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0923728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469  0.7469

  free energy =  -0.179986292449E+04  energy without entropy=  -0.179986292449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1121: real time      0.1126
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      0.9205: real time      0.9273
    ORTHCH:  cpu time      0.1347: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5253: real time      1.5398

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.2353598E-04  (-0.3861179E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0923728 magnetization 

  free energy =  -0.179986294802E+04  energy without entropy=  -0.179986294802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6780: real time      0.6820
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86294802 eV

  energy  without entropy=    -1799.86294802  energy(sigma->0) =    -1799.86294802
 
 d Force =-0.4208342E-01[-0.777E-01,-0.648E-02]  d Energy =-0.4193509E-01-0.148E-03
 d Force = 0.1034918E+01[ 0.854E+00, 0.122E+01]  d Ewald  = 0.1034945E+01-0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.611378    0.999883
  FORCE total and by dimension   17.318479    5.377885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.862948  see above
  kinetic energy EKIN   =        10.700592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162356 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.994
 mean temperature <T/S>/<1/S>  :   286.994

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.3472: real time      0.3946
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135889.52 KBytes
  max/ min on nodes  :       6985.58       4324.41

    ORTHCH:  cpu time      0.3380: real time      0.3401
     LOOP+:  cpu time     11.2976: real time     11.4279


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8864: real time      3.9119
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0174: real time      4.0438

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1917699E-02  (-0.2308029E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0934084 magnetization 

  free energy =  -0.179986100679E+04  energy without entropy=  -0.179986100679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.2497: real time      1.2582
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8671: real time      1.8802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1353836E-02  (-0.1399429E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0935334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.179986236063E+04  energy without entropy=  -0.179986236063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3468: real time      0.3489
  RMM-DIIS:  cpu time      1.4190: real time      1.4293
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0389: real time      2.0528

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3180116E-03  (-0.3204658E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0938432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.179986267864E+04  energy without entropy=  -0.179986267864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0627
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      0.9146: real time      0.9213
    ORTHCH:  cpu time      0.1356: real time      0.1362
       DOS:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.4765: real time      1.4882

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.2368160E-04  (-0.3653385E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0938432 magnetization 

  free energy =  -0.179986270232E+04  energy without entropy=  -0.179986270232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6822: real time      0.6863
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86270232 eV

  energy  without entropy=    -1799.86270232  energy(sigma->0) =    -1799.86270232
 
 d Force =-0.3651507E-03[-0.353E-01, 0.345E-01]  d Energy =-0.2457052E-03-0.119E-03
 d Force = 0.1156870E+01[ 0.974E+00, 0.134E+01]  d Ewald  = 0.1156943E+01-0.731E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.651918    1.002371
  FORCE total and by dimension   17.361570    5.493618
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.862702  see above
  kinetic energy EKIN   =        10.700261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162442 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.3508: real time      0.3597
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135895.98 KBytes
  max/ min on nodes  :       6985.27       4324.24

    ORTHCH:  cpu time      0.3894: real time      0.3914
     LOOP+:  cpu time     11.1751: real time     11.2624


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7453: real time      3.7701
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8939: real time      3.9197

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4039095E-01  (-0.2416725E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0938098 magnetization 

  free energy =  -0.179990306959E+04  energy without entropy=  -0.179990306959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.1915: real time      1.1997
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1364978E-02  (-0.1398000E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0941345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.179990443457E+04  energy without entropy=  -0.179990443457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.4209: real time      1.4310
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0397: real time      2.0534

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3357035E-03  (-0.3354528E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0944171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6492
  0.6492  0.6492

  free energy =  -0.179990477027E+04  energy without entropy=  -0.179990477027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3533: real time      0.3563
  RMM-DIIS:  cpu time      0.9894: real time      0.9961
    ORTHCH:  cpu time      0.1313: real time      0.1358
       DOS:  cpu time      0.0003: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time      1.5450: real time      1.5793

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.3155817E-04  (-0.4024381E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0944171 magnetization 

  free energy =  -0.179990480183E+04  energy without entropy=  -0.179990480183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0981: real time      0.0985
    FORLOC:  cpu time      0.0433: real time      0.0434
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90480183 eV

  energy  without entropy=    -1799.90480183  energy(sigma->0) =    -1799.90480183
 
 d Force = 0.4202933E-01[ 0.683E-02, 0.772E-01]  d Energy = 0.4209951E-01-0.702E-04
 d Force = 0.1272825E+01[ 0.108E+01, 0.146E+01]  d Ewald  = 0.1272919E+01-0.938E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.612512    0.999214
  FORCE total and by dimension   17.306891    5.520267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.904802  see above
  kinetic energy EKIN   =        10.742091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.162711 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.982
    WAVPRE:  cpu time      0.3271: real time      0.3846
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135894.55 KBytes
  max/ min on nodes  :       6983.87       4323.77

    ORTHCH:  cpu time      0.3552: real time      0.3572
     LOOP+:  cpu time     11.0492: real time     11.2061


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9174: real time      3.9450
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0494: real time      4.0778

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7973749E-01  (-0.3124298E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0930398 magnetization 

  free energy =  -0.179998450776E+04  energy without entropy=  -0.179998450776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3538
  RMM-DIIS:  cpu time      1.1974: real time      1.2057
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8185: real time      1.8325

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1368647E-02  (-0.1397299E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0939513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  0.5591

  free energy =  -0.179998587641E+04  energy without entropy=  -0.179998587641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.4032: real time      1.4134
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0234: real time      2.0372

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.2916982E-03  (-0.2905342E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0946297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265  0.6265

  free energy =  -0.179998616810E+04  energy without entropy=  -0.179998616810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1369
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3460: real time      0.3481
  RMM-DIIS:  cpu time      0.9452: real time      0.9519
    ORTHCH:  cpu time      0.1378: real time      0.1430
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5776: real time      1.5923

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.2952802E-04  (-0.3795735E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0946297 magnetization 

  free energy =  -0.179998619763E+04  energy without entropy=  -0.179998619763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7123: real time      0.7169
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98619763 eV

  energy  without entropy=    -1799.98619763  energy(sigma->0) =    -1799.98619763
 
 d Force = 0.8127573E-01[ 0.448E-01, 0.118E+00]  d Energy = 0.8139580E-01-0.120E-03
 d Force = 0.1367073E+01[ 0.117E+01, 0.157E+01]  d Ewald  = 0.1367174E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.521183    0.991100
  FORCE total and by dimension   17.166354    5.473230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.986198  see above
  kinetic energy EKIN   =        10.822971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163227 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.978
    WAVPRE:  cpu time      0.3326: real time      0.3822
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135893.87 KBytes
  max/ min on nodes  :       6984.40       4323.70

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2036: real time     11.3364


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8768: real time      3.9017
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0073: real time      4.0332

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1124412E+00  (-0.2567844E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0926540 magnetization 

  free energy =  -0.180009860927E+04  energy without entropy=  -0.180009860927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.2356: real time      1.2466
    ORTHCH:  cpu time      0.1411: real time      0.1417
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8568: real time      1.8716

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1294356E-02  (-0.1326592E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0936053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660

  free energy =  -0.180009990362E+04  energy without entropy=  -0.180009990362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3532: real time      0.3558
  RMM-DIIS:  cpu time      1.4467: real time      1.4570
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0584: real time      0.0588
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0717: real time      2.0861

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3025363E-03  (-0.3020816E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0941841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.180010020616E+04  energy without entropy=  -0.180010020616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0630
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      0.9268: real time      0.9337
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4891: real time      1.5023

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.2802459E-04  (-0.3681177E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0941841 magnetization 

  free energy =  -0.180010023418E+04  energy without entropy=  -0.180010023418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6785: real time      0.6826
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10023418 eV

  energy  without entropy=    -1800.10023418  energy(sigma->0) =    -1800.10023418
 
 d Force = 0.1139667E+00[ 0.754E-01, 0.153E+00]  d Energy = 0.1140365E+00-0.699E-04
 d Force = 0.1426079E+01[ 0.122E+01, 0.164E+01]  d Ewald  = 0.1426178E+01-0.988E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.398265    0.979075
  FORCE total and by dimension   16.958071    5.364061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.100234  see above
  kinetic energy EKIN   =        10.936393
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.163842 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.976
    WAVPRE:  cpu time      0.3475: real time      0.3575
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135898.62 KBytes
  max/ min on nodes  :       6985.66       4323.77

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     11.1449: real time     11.2352


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8175: real time      3.8420
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9492: real time      3.9747

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1361294E+00  (-0.2869462E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0912733 magnetization 

  free energy =  -0.180023633558E+04  energy without entropy=  -0.180023633558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.2618: real time      1.2704
    ORTHCH:  cpu time      0.1489: real time      0.1494
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8906: real time      1.9029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433360E-02  (-0.1486563E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0926857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.180023776894E+04  energy without entropy=  -0.180023776894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3501: real time      0.3528
  RMM-DIIS:  cpu time      1.4033: real time      1.4140
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0382

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3003279E-03  (-0.3003351E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0935372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348  0.7348

  free energy =  -0.180023806927E+04  energy without entropy=  -0.180023806927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3528: real time      0.3550
  RMM-DIIS:  cpu time      0.9549: real time      0.9619
    ORTHCH:  cpu time      0.1391: real time      0.1449
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5190: real time      1.5344

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.2684886E-04  (-0.3973474E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0935372 magnetization 

  free energy =  -0.180023809612E+04  energy without entropy=  -0.180023809612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6833
    FORCOR:  cpu time      0.1373: real time      0.1389
    FORHAR:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23809612 eV

  energy  without entropy=    -1800.23809612  energy(sigma->0) =    -1800.23809612
 
 d Force = 0.1377177E+00[ 0.967E-01, 0.179E+00]  d Energy = 0.1378619E+00-0.144E-03
 d Force = 0.1439403E+01[ 0.121E+01, 0.166E+01]  d Ewald  = 0.1439489E+01-0.857E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.251579    0.964222
  FORCE total and by dimension   16.700808    5.197957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.238096  see above
  kinetic energy EKIN   =        11.073473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.164623 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
    WAVPRE:  cpu time      0.3430: real time      0.3796
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135886.29 KBytes
  max/ min on nodes  :       6984.98       4324.73

    ORTHCH:  cpu time      0.3868: real time      0.3888
     LOOP+:  cpu time     11.1822: real time     11.3009


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.7923: real time      3.8190
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9220: real time      3.9497

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1491477E+00  (-0.2512936E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0904946 magnetization 

  free energy =  -0.180038721698E+04  energy without entropy=  -0.180038721698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0885
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.1902: real time      1.1986
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8405: real time      1.8526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617339E-02  (-0.1651783E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0917492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5945
  0.5945

  free energy =  -0.180038883432E+04  energy without entropy=  -0.180038883432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3783: real time      0.3900
  RMM-DIIS:  cpu time      1.4179: real time      1.4282
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0641: real time      2.0875

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3699640E-03  (-0.3691676E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0924004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438  0.6438

  free energy =  -0.180038920428E+04  energy without entropy=  -0.180038920428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4006: real time      0.4029
  RMM-DIIS:  cpu time      0.9729: real time      0.9800
    ORTHCH:  cpu time      0.1386: real time      0.1391
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5848: real time      1.5963

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3501664E-04  (-0.4396149E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0924004 magnetization 

  free energy =  -0.180038923930E+04  energy without entropy=  -0.180038923930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6782: real time      0.6829
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38923930 eV

  energy  without entropy=    -1800.38923930  energy(sigma->0) =    -1800.38923930
 
 d Force = 0.1510139E+00[ 0.107E+00, 0.195E+00]  d Energy = 0.1511432E+00-0.129E-03
 d Force = 0.1400665E+01[ 0.116E+01, 0.164E+01]  d Ewald  = 0.1400740E+01-0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.082477    0.948333
  FORCE total and by dimension   16.425616    4.980708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.389239  see above
  kinetic energy EKIN   =        11.223825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.165415 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.976
    WAVPRE:  cpu time      0.3504: real time      0.3586
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135883.69 KBytes
  max/ min on nodes  :       6985.55       4326.34

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.1302: real time     11.2281


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9385: real time      3.9634
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0668: real time      4.0926

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1515537E+00  (-0.2821987E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0888415 magnetization 

  free energy =  -0.180054075801E+04  energy without entropy=  -0.180054075801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0622
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3549: real time      0.3570
  RMM-DIIS:  cpu time      1.1895: real time      1.1981
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1705031E-02  (-0.1742593E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0903535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5246
  0.5246

  free energy =  -0.180054246304E+04  energy without entropy=  -0.180054246304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.4028: real time      1.4130
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0247: real time      2.0385

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3555766E-03  (-0.3551498E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0913139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6038
  0.6038  0.6038

  free energy =  -0.180054281861E+04  energy without entropy=  -0.180054281861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      0.9916: real time      0.9986
    ORTHCH:  cpu time      0.1226: real time      0.1670
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5906

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3354847E-04  (-0.4606977E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0913139 magnetization 

  free energy =  -0.180054285216E+04  energy without entropy=  -0.180054285216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6790: real time      0.6833
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54285216 eV

  energy  without entropy=    -1800.54285216  energy(sigma->0) =    -1800.54285216
 
 d Force = 0.1534774E+00[ 0.107E+00, 0.200E+00]  d Energy = 0.1536129E+00-0.135E-03
 d Force = 0.1307788E+01[ 0.105E+01, 0.156E+01]  d Ewald  = 0.1307864E+01-0.756E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.881858    0.933004
  FORCE total and by dimension   16.160098    4.713042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.542852  see above
  kinetic energy EKIN   =        11.376671
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166181 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.3326: real time      0.3766
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135885.34 KBytes
  max/ min on nodes  :       6987.16       4326.20

    ORTHCH:  cpu time      0.3372: real time      0.3393
     LOOP+:  cpu time     11.1456: real time     11.3101


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0599: real time      4.0867
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1887: real time      4.2164

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1438472E+00  (-0.2330547E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0880119 magnetization 

  free energy =  -0.180068666583E+04  energy without entropy=  -0.180068666583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.1874: real time      1.1983
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8082: real time      1.8227

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1550787E-02  (-0.1580573E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0892340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4643
  0.4643

  free energy =  -0.180068821662E+04  energy without entropy=  -0.180068821662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3623: real time      0.3664
  RMM-DIIS:  cpu time      1.4049: real time      1.4159
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0540

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.2978962E-03  (-0.3014363E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0899448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241  0.6241

  free energy =  -0.180068851451E+04  energy without entropy=  -0.180068851451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      0.9552: real time      0.9640
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5169: real time      1.5290

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2894459E-04  (-0.4207911E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0899448 magnetization 

  free energy =  -0.180068854346E+04  energy without entropy=  -0.180068854346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6809: real time      0.6852
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.68854346 eV

  energy  without entropy=    -1800.68854346  energy(sigma->0) =    -1800.68854346
 
 d Force = 0.1455300E+00[ 0.962E-01, 0.195E+00]  d Energy = 0.1456913E+00-0.161E-03
 d Force = 0.1162370E+01[ 0.893E+00, 0.143E+01]  d Ewald  = 0.1162455E+01-0.842E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.634300    0.919742
  FORCE total and by dimension   15.930395    4.391375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.688543  see above
  kinetic energy EKIN   =        11.521646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.166898 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.3359: real time      0.3781
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135878.18 KBytes
  max/ min on nodes  :       6985.96       4325.98

    ORTHCH:  cpu time      0.3421: real time      0.3440
     LOOP+:  cpu time     11.2647: real time     11.3906


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.8352: real time      3.8612
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9649: real time      3.9918

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1264804E+00  (-0.2548135E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0863679 magnetization 

  free energy =  -0.180081499486E+04  energy without entropy=  -0.180081499486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0846
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.4100: real time      0.4124
  RMM-DIIS:  cpu time      1.2007: real time      1.2119
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9051: real time      1.9215

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686194E-02  (-0.1740788E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0880312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5411
  0.5411

  free energy =  -0.180081668106E+04  energy without entropy=  -0.180081668106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.3943: real time      1.4047
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0141: real time      2.0282

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3202944E-03  (-0.3259938E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0889806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  0.7606  0.7606

  free energy =  -0.180081700135E+04  energy without entropy=  -0.180081700135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0189: real time      0.0195
    EDDIAG:  cpu time      0.4021: real time      0.4047
  RMM-DIIS:  cpu time      0.9829: real time      0.9898
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6030: real time      1.6142

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2851074E-04  (-0.4933683E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0889806 magnetization 

  free energy =  -0.180081702986E+04  energy without entropy=  -0.180081702986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6809: real time      0.6852
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81702986 eV

  energy  without entropy=    -1800.81702986  energy(sigma->0) =    -1800.81702986
 
 d Force = 0.1282403E+00[ 0.768E-01, 0.180E+00]  d Energy = 0.1284864E+00-0.246E-03
 d Force = 0.9697408E+00[ 0.688E+00, 0.125E+01]  d Ewald  = 0.9698518E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.328047    0.909942
  FORCE total and by dimension   15.760659    4.013907
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.817030  see above
  kinetic energy EKIN   =        11.649447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167583 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3719: real time      0.4167
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135882.96 KBytes
  max/ min on nodes  :       6985.17       4326.00

    ORTHCH:  cpu time      0.3542: real time      0.3561
     LOOP+:  cpu time     11.2477: real time     11.3957


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8060: real time      3.8313
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9366: real time      3.9628

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1011801E+00  (-0.2941986E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0856713 magnetization 

  free energy =  -0.180091818146E+04  energy without entropy=  -0.180091818146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.1957: real time      1.2040
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2121020E-02  (-0.2196559E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0872514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6422
  0.6422

  free energy =  -0.180092030248E+04  energy without entropy=  -0.180092030248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      1.4178: real time      1.4282
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0418: real time      2.0560

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4805228E-03  (-0.4823127E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0880633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588  0.7588

  free energy =  -0.180092078300E+04  energy without entropy=  -0.180092078300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.0326: real time      1.0406
    ORTHCH:  cpu time      0.1322: real time      0.1329
       DOS:  cpu time      0.0082: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6064

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3955745E-04  (-0.5820589E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0880633 magnetization 

  free energy =  -0.180092082256E+04  energy without entropy=  -0.180092082256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0596: real time      0.0599
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6772: real time      0.6818
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92082256 eV

  energy  without entropy=    -1800.92082256  energy(sigma->0) =    -1800.92082256
 
 d Force = 0.1035602E+00[ 0.504E-01, 0.157E+00]  d Energy = 0.1037927E+00-0.233E-03
 d Force = 0.7381220E+00[ 0.447E+00, 0.103E+01]  d Ewald  = 0.7382743E+00-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.954142    0.904488
  FORCE total and by dimension   15.666190    3.576473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.920823  see above
  kinetic energy EKIN   =        11.752709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168114 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   289.269
 mean temperature <T/S>/<1/S>  :   289.269

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      1.0427: real time      1.0856
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135877.03 KBytes
  max/ min on nodes  :       6984.35       4325.88

    ORTHCH:  cpu time      0.3360: real time      0.3378
     LOOP+:  cpu time     11.7992: real time     11.9395


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      4.0251: real time      4.0532
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1571: real time      4.1862

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7136791E-01  (-0.3266495E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0855981 magnetization 

  free energy =  -0.180099215091E+04  energy without entropy=  -0.180099215091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.1828: real time      1.1952
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8031: real time      1.8191

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2132392E-02  (-0.2180667E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0868442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213

  free energy =  -0.180099428331E+04  energy without entropy=  -0.180099428331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.4171: real time      1.4273
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0504

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4122240E-03  (-0.4140355E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0875512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5833
  0.5833  0.5833

  free energy =  -0.180099469553E+04  energy without entropy=  -0.180099469553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.0029: real time      1.0118
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6086

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.4401528E-04  (-0.5478769E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0875512 magnetization 

  free energy =  -0.180099473955E+04  energy without entropy=  -0.180099473955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6851
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99473955 eV

  energy  without entropy=    -1800.99473955  energy(sigma->0) =    -1800.99473955
 
 d Force = 0.7364247E-01[ 0.193E-01, 0.128E+00]  d Energy = 0.7391699E-01-0.275E-03
 d Force = 0.4780418E+00[ 0.179E+00, 0.777E+00]  d Ewald  = 0.4782544E+00-0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.511379    0.904091
  FORCE total and by dimension   15.659311    3.077137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.994740  see above
  kinetic energy EKIN   =        11.826210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168530 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3514: real time      0.4034
    FEWALD:  cpu time      0.0093: real time      0.0093

 real space projection operators:
  total allocation   :     135878.99 KBytes
  max/ min on nodes  :       6984.44       4326.58

    ORTHCH:  cpu time      0.3550: real time      0.3569
     LOOP+:  cpu time     11.3337: real time     11.4695


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0572: real time      0.0577
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9271: real time      3.9531
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0555: real time      4.0824

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3875316E-01  (-0.3097054E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0860558 magnetization 

  free energy =  -0.180103344869E+04  energy without entropy=  -0.180103344869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3540: real time      0.3563
  RMM-DIIS:  cpu time      1.1905: real time      1.2018
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0625
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8166: real time      1.8375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999360E-02  (-0.2026253E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0867456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4884
  0.4884

  free energy =  -0.180103544805E+04  energy without entropy=  -0.180103544805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0806
    SETDIJ:  cpu time      0.0162: real time      0.0162
    EDDIAG:  cpu time      0.5848: real time      0.5878
  RMM-DIIS:  cpu time      1.3937: real time      1.4039
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0666
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2719: real time      2.2982

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3617178E-03  (-0.3688979E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0871123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4226
  0.4226  0.4226

  free energy =  -0.180103580977E+04  energy without entropy=  -0.180103580977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3554: real time      0.3577
  RMM-DIIS:  cpu time      0.9692: real time      0.9763
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5365: real time      1.5488

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.4648004E-04  (-0.5351282E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0871123 magnetization 

  free energy =  -0.180103585625E+04  energy without entropy=  -0.180103585625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6829
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03585625 eV

  energy  without entropy=    -1801.03585625  energy(sigma->0) =    -1801.03585625
 
 d Force = 0.4075381E-01[-0.143E-01, 0.958E-01]  d Energy = 0.4111670E-01-0.363E-03
 d Force = 0.2015911E+00[-0.102E+00, 0.505E+00]  d Ewald  = 0.2018732E+00-0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.062518    0.909106
  FORCE total and by dimension   15.746176    2.760518
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.035856  see above
  kinetic energy EKIN   =        11.866986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168870 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3466: real time      0.3602
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135885.04 KBytes
  max/ min on nodes  :       6983.87       4327.56

    ORTHCH:  cpu time      0.3322: real time      0.3340
     LOOP+:  cpu time     11.3911: real time     11.5156


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.0045: real time      4.0306
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1370: real time      4.1640

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5506590E-02  (-0.2809222E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0858880 magnetization 

  free energy =  -0.180104131636E+04  energy without entropy=  -0.180104131636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1163: real time      0.1169
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3546: real time      0.3577
  RMM-DIIS:  cpu time      1.1975: real time      1.2074
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8798: real time      1.8945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2001155E-02  (-0.2029084E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0866716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2977
  0.2977

  free energy =  -0.180104331752E+04  energy without entropy=  -0.180104331752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3540: real time      0.3561
  RMM-DIIS:  cpu time      1.3892: real time      1.4118
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0141: real time      2.0404

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3541890E-03  (-0.3600822E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0872406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4474
  0.4474  0.4474

  free energy =  -0.180104367170E+04  energy without entropy=  -0.180104367170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      0.9763: real time      1.0249
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5353: real time      1.5873

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.3068038E-04  (-0.4729018E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0872406 magnetization 

  free energy =  -0.180104370238E+04  energy without entropy=  -0.180104370238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6787: real time      0.6826
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04370238 eV

  energy  without entropy=    -1801.04370238  energy(sigma->0) =    -1801.04370238
 
 d Force = 0.7383297E-02[-0.476E-01, 0.624E-01]  d Energy = 0.7846134E-02-0.463E-03
 d Force =-0.7840510E-01[-0.384E+00, 0.227E+00]  d Ewald  =-0.7805563E-01-0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.147519    0.919272
  FORCE total and by dimension   15.922252    2.980819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.043702  see above
  kinetic energy EKIN   =        11.874549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169153 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.3493: real time      0.3572
    FEWALD:  cpu time      0.0079: real time      0.0081

 real space projection operators:
  total allocation   :     135887.28 KBytes
  max/ min on nodes  :       6980.62       4327.93

    ORTHCH:  cpu time      0.3405: real time      0.3423
     LOOP+:  cpu time     11.2861: real time     11.4265


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      6.4839: real time      6.5274
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0825: real time      0.0828
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      6.6449: real time      6.6894

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2605126E-01  (-0.3155526E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0863517 magnetization 

  free energy =  -0.180101762045E+04  energy without entropy=  -0.180101762045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0965
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3440: real time      0.3461
  RMM-DIIS:  cpu time      1.1986: real time      1.2075
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8506: real time      1.8632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2115564E-02  (-0.2181632E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0870246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3587
  0.3587

  free energy =  -0.180101973601E+04  energy without entropy=  -0.180101973601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.4278: real time      1.4403
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0474: real time      2.0635

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3702672E-03  (-0.3748176E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0874367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  0.7798  0.7798

  free energy =  -0.180102010628E+04  energy without entropy=  -0.180102010628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3472: real time      0.3493
  RMM-DIIS:  cpu time      0.9914: real time      0.9987
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5483: real time      1.5590

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2571902E-04  (-0.5716848E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0874367 magnetization 

  free energy =  -0.180102013200E+04  energy without entropy=  -0.180102013200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6816
    FORCOR:  cpu time      0.1127: real time      0.1133
    FORHAR:  cpu time      0.0720: real time      0.0722
    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  =     -1801.02013200 eV

  energy  without entropy=    -1801.02013200  energy(sigma->0) =    -1801.02013200
 
 d Force =-0.2393389E-01[-0.783E-01, 0.305E-01]  d Energy =-0.2357039E-01-0.364E-03
 d Force =-0.3487595E+00[-0.654E+00,-0.437E-01]  d Ewald  =-0.3483446E+00-0.415E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.308823    0.933872
  FORCE total and by dimension   16.175144    3.157720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.020132  see above
  kinetic energy EKIN   =        11.850935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169197 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.3348: real time      0.3815
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135897.58 KBytes
  max/ min on nodes  :       6981.58       4326.83

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     13.8314: real time     13.9743


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7936: real time      3.8181
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9220: real time      3.9474

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5348908E-01  (-0.2870181E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0865232 magnetization 

  free energy =  -0.180096661720E+04  energy without entropy=  -0.180096661720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0631
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1886: real time      1.1968
    ORTHCH:  cpu time      0.1381: real time      0.1390
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8080: real time      1.8226

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2347765E-02  (-0.2588549E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0876538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805

  free energy =  -0.180096896496E+04  energy without entropy=  -0.180096896496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.4224: real time      1.4326
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0428: real time      2.0566

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5207148E-03  (-0.5298354E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0883319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9486
  0.9486  0.9486

  free energy =  -0.180096948568E+04  energy without entropy=  -0.180096948568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3954: real time      0.3979
  RMM-DIIS:  cpu time      1.0923: real time      1.1006
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6997: real time      1.7117

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.3248797E-04  (-0.7029546E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0883319 magnetization 

  free energy =  -0.180096951817E+04  energy without entropy=  -0.180096951817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0575
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6813: real time      0.6853
    FORCOR:  cpu time      0.1174: real time      0.1178
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96951817 eV

  energy  without entropy=    -1800.96951817  energy(sigma->0) =    -1800.96951817
 
 d Force =-0.5094502E-01[-0.104E+00, 0.229E-02]  d Energy =-0.5061383E-01-0.331E-03
 d Force =-0.5967049E+00[-0.899E+00,-0.295E+00]  d Ewald  =-0.5962289E+00-0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.410589    0.951654
  FORCE total and by dimension   16.483129    3.332512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.969518  see above
  kinetic energy EKIN   =        11.800426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169092 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.3518: real time      0.3602
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135899.17 KBytes
  max/ min on nodes  :       6980.03       4327.21

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     11.2103: real time     11.3188


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0280: real time      4.0934
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      4.1632: real time      4.2294

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.7438418E-01  (-0.3958649E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0887749 magnetization 

  free energy =  -0.180089510150E+04  energy without entropy=  -0.180089510150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3496: real time      0.3528
  RMM-DIIS:  cpu time      1.1879: real time      1.1980
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8073: real time      1.8221

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2398731E-02  (-0.2487673E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0889422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8471
  0.8471

  free energy =  -0.180089750023E+04  energy without entropy=  -0.180089750023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.3907: real time      1.4153
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0087: real time      2.0369

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4179479E-03  (-0.4175450E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0891432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8630
  0.8630  0.8630

  free energy =  -0.180089791817E+04  energy without entropy=  -0.180089791817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3416: real time      0.3439
  RMM-DIIS:  cpu time      1.0882: real time      1.0964
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6399: real time      1.6515

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4880874E-04  (-0.5908237E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0891432 magnetization 

  free energy =  -0.180089796698E+04  energy without entropy=  -0.180089796698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6739: real time      0.6779
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89796698 eV

  energy  without entropy=    -1800.89796698  energy(sigma->0) =    -1800.89796698
 
 d Force =-0.7179102E-01[-0.124E+00,-0.201E-01]  d Energy =-0.7155118E-01-0.240E-03
 d Force =-0.8105535E+00[-0.111E+01,-0.513E+00]  d Ewald  =-0.8100454E+00-0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.589041    0.971629
  FORCE total and by dimension   16.829111    3.515007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.897967  see above
  kinetic energy EKIN   =        11.729161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168805 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.3352: real time      0.3704
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135907.88 KBytes
  max/ min on nodes  :       6977.50       4327.06

    ORTHCH:  cpu time      0.3876: real time      0.3897
     LOOP+:  cpu time     11.3923: real time     11.5609


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.9875: real time      4.0130
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1222: real time      4.1486

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.8778831E-01  (-0.2868449E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0898872 magnetization 

  free energy =  -0.180081012987E+04  energy without entropy=  -0.180081012987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.1892: real time      1.2005
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2281014E-02  (-0.2329938E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0900468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414

  free energy =  -0.180081241088E+04  energy without entropy=  -0.180081241088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4038: real time      0.4060
  RMM-DIIS:  cpu time      1.4100: real time      1.4311
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0863: real time      2.1113

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4435602E-03  (-0.4475611E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0902645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5675
  0.5675  0.5675

  free energy =  -0.180081285444E+04  energy without entropy=  -0.180081285444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3428: real time      0.3451
  RMM-DIIS:  cpu time      0.9680: real time      0.9751
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5211: real time      1.5317

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.4583551E-04  (-0.5100330E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0902645 magnetization 

  free energy =  -0.180081290028E+04  energy without entropy=  -0.180081290028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6810: real time      0.6850
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81290028 eV

  energy  without entropy=    -1800.81290028  energy(sigma->0) =    -1800.81290028
 
 d Force =-0.8529498E-01[-0.135E+00,-0.352E-01]  d Energy =-0.8506671E-01-0.228E-03
 d Force =-0.9802478E+00[-0.127E+01,-0.690E+00]  d Ewald  =-0.9797242E+00-0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.745138    0.992323
  FORCE total and by dimension   17.187544    3.663828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.812900  see above
  kinetic energy EKIN   =        11.644447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168453 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.3478: real time      0.3592
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135901.00 KBytes
  max/ min on nodes  :       6975.70       4324.65

    ORTHCH:  cpu time      0.3385: real time      0.3403
     LOOP+:  cpu time     11.2608: real time     11.3644


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7819: real time      3.8077
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0594: real time      0.0596
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9175: real time      3.9441

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9300018E-01  (-0.3620204E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0909913 magnetization 

  free energy =  -0.180071985426E+04  energy without entropy=  -0.180071985426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.2154: real time      1.2276
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8364: real time      1.8521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2283123E-02  (-0.2316538E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0911191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4310
  0.4310

  free energy =  -0.180072213738E+04  energy without entropy=  -0.180072213738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3627: real time      0.3648
  RMM-DIIS:  cpu time      1.3840: real time      1.4066
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0170: real time      2.0430

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3876655E-03  (-0.3927445E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0912392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5669
  0.5669  0.5669

  free energy =  -0.180072252505E+04  energy without entropy=  -0.180072252505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.0119: real time      1.0196
    ORTHCH:  cpu time      0.1595: real time      0.1603
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5906: real time      1.6018

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.4380061E-04  (-0.5821772E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0912392 magnetization 

  free energy =  -0.180072256885E+04  energy without entropy=  -0.180072256885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6751: real time      0.6812
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.72256885 eV

  energy  without entropy=    -1800.72256885  energy(sigma->0) =    -1800.72256885
 
 d Force =-0.9062997E-01[-0.139E+00,-0.424E-01]  d Energy =-0.9033143E-01-0.299E-03
 d Force =-0.1097842E+01[-0.138E+01,-0.815E+00]  d Ewald  =-0.1097317E+01-0.525E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.975009    1.012419
  FORCE total and by dimension   17.535612    3.780344
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.722569  see above
  kinetic energy EKIN   =        11.554409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168159 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.3470: real time      0.3582
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135906.29 KBytes
  max/ min on nodes  :       6974.84       4324.78

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.0754: real time     11.1802


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8236: real time      3.8477
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9537: real time      3.9787

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8923685E-01  (-0.2935614E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0917163 magnetization 

  free energy =  -0.180063328820E+04  energy without entropy=  -0.180063328820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.2333: real time      1.2575
    ORTHCH:  cpu time      0.1360: real time      0.1366
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8542: real time      1.8821

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2046362E-02  (-0.2122251E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0921441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4159
  0.4159

  free energy =  -0.180063533456E+04  energy without entropy=  -0.180063533456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.4500: real time      1.4720
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0728: real time      2.0984

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3667555E-03  (-0.3706965E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0924882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8600
  0.8600  0.8600

  free energy =  -0.180063570132E+04  energy without entropy=  -0.180063570132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0808
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      0.9628: real time      0.9697
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5453: real time      1.5555

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.3203333E-04  (-0.5247833E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0924882 magnetization 

  free energy =  -0.180063573335E+04  energy without entropy=  -0.180063573335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6773: real time      0.6815
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.63573335 eV

  energy  without entropy=    -1800.63573335  energy(sigma->0) =    -1800.63573335
 
 d Force =-0.8711717E-01[-0.133E+00,-0.411E-01]  d Energy =-0.8683550E-01-0.282E-03
 d Force =-0.1158240E+01[-0.143E+01,-0.884E+00]  d Ewald  =-0.1157723E+01-0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.301386    1.030427
  FORCE total and by dimension   17.847519    3.855014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.635733  see above
  kinetic energy EKIN   =        11.467842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167892 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.3494: real time      0.3575
    FEWALD:  cpu time      0.0195: real time      0.0196

 real space projection operators:
  total allocation   :     135907.93 KBytes
  max/ min on nodes  :       6975.23       4323.56

    ORTHCH:  cpu time      0.3679: real time      0.3700
     LOOP+:  cpu time     11.1846: real time     11.2930


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.9098: real time      3.9348
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      4.0381: real time      4.0642

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7787720E-01  (-0.2994714E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0928004 magnetization 

  free energy =  -0.180055782412E+04  energy without entropy=  -0.180055782412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.1888: real time      1.1994
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8068: real time      1.8210

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2223970E-02  (-0.2429349E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0931549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7085
  0.7085

  free energy =  -0.180056004809E+04  energy without entropy=  -0.180056004809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.4013: real time      1.4113
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0195: real time      2.0331

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4608185E-03  (-0.4671926E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0935680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9646
  0.9646  0.9646

  free energy =  -0.180056050890E+04  energy without entropy=  -0.180056050890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0803
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      1.0358: real time      1.0462
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6294

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3415442E-04  (-0.6288829E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0935680 magnetization 

  free energy =  -0.180056054306E+04  energy without entropy=  -0.180056054306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6792: real time      0.6835
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56054306 eV

  energy  without entropy=    -1800.56054306  energy(sigma->0) =    -1800.56054306
 
 d Force =-0.7529603E-01[-0.120E+00,-0.310E-01]  d Energy =-0.7519029E-01-0.106E-03
 d Force =-0.1160230E+01[-0.143E+01,-0.893E+00]  d Ewald  =-0.1159735E+01-0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.585802    1.045278
  FORCE total and by dimension   18.104754    3.881699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.560543  see above
  kinetic energy EKIN   =        11.393016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167527 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.745
 mean temperature <T/S>/<1/S>  :   302.745

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.3548: real time      0.3685
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135904.11 KBytes
  max/ min on nodes  :       6973.17       4323.33

    ORTHCH:  cpu time      0.3391: real time      0.3411
     LOOP+:  cpu time     11.1853: real time     11.3006


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.0306: real time      4.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.1608: real time      4.1879

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5920835E-01  (-0.3727232E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0936686 magnetization 

  free energy =  -0.180050130055E+04  energy without entropy=  -0.180050130055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3466: real time      0.3489
  RMM-DIIS:  cpu time      1.2352: real time      1.2486
    ORTHCH:  cpu time      0.2034: real time      0.2041
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9248: real time      1.9420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2213522E-02  (-0.2262515E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0942832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8479
  0.8479

  free energy =  -0.180050351407E+04  energy without entropy=  -0.180050351407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.3891: real time      1.4022
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0086: real time      2.0253

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3937737E-03  (-0.3901039E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0946156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8920
  0.8920  0.8920

  free energy =  -0.180050390785E+04  energy without entropy=  -0.180050390785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      0.9983: real time      1.0055
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5589: real time      1.5693

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.4961168E-04  (-0.5509026E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0946156 magnetization 

  free energy =  -0.180050395746E+04  energy without entropy=  -0.180050395746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6829
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50395746 eV

  energy  without entropy=    -1800.50395746  energy(sigma->0) =    -1800.50395746
 
 d Force =-0.5668238E-01[-0.996E-01,-0.137E-01]  d Energy =-0.5658560E-01-0.968E-04
 d Force =-0.1106515E+01[-0.137E+01,-0.846E+00]  d Ewald  =-0.1106033E+01-0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.793235    1.055962
  FORCE total and by dimension   18.289792    4.041755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.503957  see above
  kinetic energy EKIN   =        11.336683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167275 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.3519: real time      0.3605
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135910.04 KBytes
  max/ min on nodes  :       6972.48       4324.15

    ORTHCH:  cpu time      0.3392: real time      0.3414
     LOOP+:  cpu time     11.3769: real time     11.4689


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      4.0097: real time      4.0372
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1401: real time      4.1685

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3526006E-01  (-0.2942933E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0946331 magnetization 

  free energy =  -0.180046864778E+04  energy without entropy=  -0.180046864778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1025: real time      0.1041
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      1.1904: real time      1.1987
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8489: real time      1.8620

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2014194E-02  (-0.2071776E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0950778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  0.7879

  free energy =  -0.180047066198E+04  energy without entropy=  -0.180047066198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3511: real time      0.3540
  RMM-DIIS:  cpu time      1.4123: real time      1.4225
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0327: real time      2.0473

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3977199E-03  (-0.3958463E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0954054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637  0.6637

  free energy =  -0.180047105970E+04  energy without entropy=  -0.180047105970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.9821: real time      0.9892
    ORTHCH:  cpu time      0.1587: real time      0.1594
       DOS:  cpu time      0.0104: real time      0.0104
    --------------------------------------------
      LOOP:  cpu time      1.5712: real time      1.5817

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.4403386E-04  (-0.4986552E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0954054 magnetization 

  free energy =  -0.180047110373E+04  energy without entropy=  -0.180047110373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0695: real time      0.0699
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6756: real time      0.6964
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47110373 eV

  energy  without entropy=    -1800.47110373  energy(sigma->0) =    -1800.47110373
 
 d Force =-0.3302601E-01[-0.751E-01, 0.902E-02]  d Energy =-0.3285373E-01-0.172E-03
 d Force =-0.1003529E+01[-0.126E+01,-0.747E+00]  d Ewald  =-0.1003059E+01-0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.926274    1.061713
  FORCE total and by dimension   18.389410    4.279073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.471104  see above
  kinetic energy EKIN   =        11.303851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167252 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3271: real time      0.3888
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135910.72 KBytes
  max/ min on nodes  :       6973.46       4325.98

    ORTHCH:  cpu time      0.3393: real time      0.3414
     LOOP+:  cpu time     11.2999: real time     11.4607


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8446: real time      3.8688
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9765: real time      4.0016

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8980212E-02  (-0.2932169E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0951176 magnetization 

  free energy =  -0.180046207948E+04  energy without entropy=  -0.180046207948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0626
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.1893: real time      1.1978
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8101: real time      1.8243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2003709E-02  (-0.2031460E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0958760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4510
  0.4510

  free energy =  -0.180046408319E+04  energy without entropy=  -0.180046408319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      1.4363: real time      1.4470
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0684

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4209692E-03  (-0.4217532E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0963477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036  0.6036

  free energy =  -0.180046450416E+04  energy without entropy=  -0.180046450416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0783
    SETDIJ:  cpu time      0.0249: real time      0.0250
    EDDIAG:  cpu time      0.4253: real time      0.4276
  RMM-DIIS:  cpu time      0.9702: real time      0.9778
    ORTHCH:  cpu time      0.1581: real time      0.1588
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6571: real time      1.6684

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.3969388E-04  (-0.4942364E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0963477 magnetization 

  free energy =  -0.180046454386E+04  energy without entropy=  -0.180046454386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0581
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46454386 eV

  energy  without entropy=    -1800.46454386  energy(sigma->0) =    -1800.46454386
 
 d Force =-0.6833592E-02[-0.488E-01, 0.351E-01]  d Energy =-0.6559874E-02-0.274E-03
 d Force =-0.8615452E+00[-0.112E+01,-0.607E+00]  d Ewald  =-0.8610723E+00-0.473E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.977261    1.062009
  FORCE total and by dimension   18.394536    4.630079
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.464544  see above
  kinetic energy EKIN   =        11.297036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167508 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.3300: real time      0.3799
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135919.30 KBytes
  max/ min on nodes  :       6973.93       4326.71

    ORTHCH:  cpu time      0.3382: real time      0.3399
     LOOP+:  cpu time     11.1975: real time     11.3233


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8755: real time      3.9044
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0102: real time      4.0401

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1703814E-01  (-0.3131406E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0958514 magnetization 

  free energy =  -0.180048154230E+04  energy without entropy=  -0.180048154230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.1934: real time      1.2027
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861070E-02  (-0.1935916E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0964506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5144
  0.5144

  free energy =  -0.180048340337E+04  energy without entropy=  -0.180048340337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3542: real time      0.3564
  RMM-DIIS:  cpu time      1.4132: real time      1.4231
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0380: real time      2.0516

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3924858E-03  (-0.3930258E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0969099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9368
  0.9368  0.9368

  free energy =  -0.180048379586E+04  energy without entropy=  -0.180048379586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3940: real time      0.3989
  RMM-DIIS:  cpu time      1.0129: real time      1.0215
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6190: real time      1.6337

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.3393627E-04  (-0.5308680E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0969099 magnetization 

  free energy =  -0.180048382979E+04  energy without entropy=  -0.180048382979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7113: real time      0.7154
    FORCOR:  cpu time      0.1073: real time      0.1077
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.48382979 eV

  energy  without entropy=    -1800.48382979  energy(sigma->0) =    -1800.48382979
 
 d Force = 0.1903207E-01[-0.235E-01, 0.615E-01]  d Energy = 0.1928594E-01-0.254E-03
 d Force =-0.6936067E+00[-0.950E+00,-0.438E+00]  d Ewald  =-0.6931269E+00-0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.150485    1.057045
  FORCE total and by dimension   18.308561    4.833897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.483830  see above
  kinetic energy EKIN   =        11.315910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.167920 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.3478: real time      0.4019
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135913.19 KBytes
  max/ min on nodes  :       6973.62       4325.55

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2398: real time     11.3755


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8606: real time      3.8862
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9909: real time      4.0175

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3971199E-01  (-0.3337265E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0958088 magnetization 

  free energy =  -0.180052350785E+04  energy without entropy=  -0.180052350785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0984: real time      0.0991
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3451: real time      0.3473
  RMM-DIIS:  cpu time      1.2326: real time      1.2469
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8866: real time      1.9047

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1873822E-02  (-0.2039439E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0969780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  0.7935

  free energy =  -0.180052538167E+04  energy without entropy=  -0.180052538167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.4062: real time      1.4166
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0277: real time      2.0417

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4078068E-03  (-0.4070817E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0978471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9693
  0.9693  0.9693

  free energy =  -0.180052578948E+04  energy without entropy=  -0.180052578948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.0023: real time      1.0097
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5639: real time      1.5746

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3411800E-04  (-0.5436426E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0978471 magnetization 

  free energy =  -0.180052582360E+04  energy without entropy=  -0.180052582360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52582360 eV

  energy  without entropy=    -1800.52582360  energy(sigma->0) =    -1800.52582360
 
 d Force = 0.4189704E-01[-0.182E-02, 0.856E-01]  d Energy = 0.4199380E-01-0.968E-04
 d Force =-0.5150068E+00[-0.775E+00,-0.255E+00]  d Ewald  =-0.5145175E+00-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.192862    1.047715
  FORCE total and by dimension   18.146964    4.893955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.525824  see above
  kinetic energy EKIN   =        11.357506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168317 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.3300: real time      0.3812
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135910.58 KBytes
  max/ min on nodes  :       6973.73       4323.83

    ORTHCH:  cpu time      0.3384: real time      0.3437
     LOOP+:  cpu time     11.1698: real time     11.3045


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7587: real time      3.7852
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8896: real time      3.9171

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.5698527E-01  (-0.3879835E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0972645 magnetization 

  free energy =  -0.180058277475E+04  energy without entropy=  -0.180058277475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0349: real time      0.0351
    EDDIAG:  cpu time      0.3705: real time      0.3726
  RMM-DIIS:  cpu time      1.1917: real time      1.2082
    ORTHCH:  cpu time      0.1392: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8574: real time      1.8777

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2015839E-02  (-0.2054216E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0979831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  0.7999

  free energy =  -0.180058479058E+04  energy without entropy=  -0.180058479058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.3958: real time      1.4057
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0162: real time      2.0299

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3881094E-03  (-0.3827795E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0984054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  0.7876  0.7876

  free energy =  -0.180058517869E+04  energy without entropy=  -0.180058517869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0743
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.4802: real time      0.4875
  RMM-DIIS:  cpu time      1.1830: real time      1.1989
    ORTHCH:  cpu time      0.1405: real time      0.1436
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8916: real time      1.9194

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.4990301E-04  (-0.5449534E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0984054 magnetization 

  free energy =  -0.180058522860E+04  energy without entropy=  -0.180058522860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0562
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.6779: real time      0.6821
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0512: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58522860 eV

  energy  without entropy=    -1800.58522860  energy(sigma->0) =    -1800.58522860
 
 d Force = 0.5930134E-01[ 0.137E-01, 0.105E+00]  d Energy = 0.5940500E-01-0.104E-03
 d Force =-0.3408376E+00[-0.608E+00,-0.734E-01]  d Ewald  =-0.3403498E+00-0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.091377    1.035237
  FORCE total and by dimension   17.930831    4.818760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.585229  see above
  kinetic energy EKIN   =        11.416411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168817 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.3370: real time      0.3736
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135911.94 KBytes
  max/ min on nodes  :       6975.02       4322.56

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.3612: real time     11.5182


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8697: real time      3.8940
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9995: real time      4.0247

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6718115E-01  (-0.2798217E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0975679 magnetization 

  free energy =  -0.180065235985E+04  energy without entropy=  -0.180065235985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0915
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3546: real time      0.3577
  RMM-DIIS:  cpu time      1.1882: real time      1.1964
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8443: real time      1.8576

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037488E-02  (-0.2089226E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0987468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006

  free energy =  -0.180065439733E+04  energy without entropy=  -0.180065439733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4089: real time      0.4112
  RMM-DIIS:  cpu time      1.4442: real time      1.4544
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1237: real time      2.1377

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5022406E-03  (-0.4988130E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0996059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6408
  0.6408  0.6408

  free energy =  -0.180065489958E+04  energy without entropy=  -0.180065489958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0915
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      0.9927: real time      0.9999
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5827: real time      1.5943

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.4456364E-04  (-0.5133160E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0996059 magnetization 

  free energy =  -0.180065494414E+04  energy without entropy=  -0.180065494414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6765: real time      0.6806
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65494414 eV

  energy  without entropy=    -1800.65494414  energy(sigma->0) =    -1800.65494414
 
 d Force = 0.6952986E-01[ 0.218E-01, 0.117E+00]  d Energy = 0.6971554E-01-0.186E-03
 d Force =-0.1848852E+00[-0.461E+00, 0.916E-01]  d Ewald  =-0.1843915E+00-0.494E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.859222    1.021084
  FORCE total and by dimension   17.685698    4.622041
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.654944  see above
  kinetic energy EKIN   =        11.485507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169437 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.3439: real time      0.3587
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135913.02 KBytes
  max/ min on nodes  :       6974.23       4323.25

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.2627: real time     11.3532


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.3621: real time      4.3882
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.4906: real time      4.5176

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6993952E-01  (-0.3288674E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0995113 magnetization 

  free energy =  -0.180072483909E+04  energy without entropy=  -0.180072483909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.1896: real time      1.1979
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026856E-02  (-0.2064499E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1001400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  0.5140

  free energy =  -0.180072686595E+04  energy without entropy=  -0.180072686595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.4058: real time      1.4161
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0270: real time      2.0410

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4112970E-03  (-0.4100029E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1006204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.180072727724E+04  energy without entropy=  -0.180072727724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0623
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3464: real time      0.3487
  RMM-DIIS:  cpu time      1.0013: real time      1.0093
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5586: real time      1.5720

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4019213E-04  (-0.5262191E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1006204 magnetization 

  free energy =  -0.180072731744E+04  energy without entropy=  -0.180072731744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.7120: real time      0.7161
    FORCOR:  cpu time      0.1275: real time      0.1279
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.72731744 eV

  energy  without entropy=    -1800.72731744  energy(sigma->0) =    -1800.72731744
 
 d Force = 0.7213373E-01[ 0.224E-01, 0.122E+00]  d Energy = 0.7237330E-01-0.240E-03
 d Force =-0.5824555E-01[-0.345E+00, 0.228E+00]  d Ewald  =-0.5776241E-01-0.483E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.518210    1.006769
  FORCE total and by dimension   17.437757    4.326373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.727317  see above
  kinetic energy EKIN   =        11.557222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.170095 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.3880: real time      0.3968
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135913.18 KBytes
  max/ min on nodes  :       6975.64       4321.30

    ORTHCH:  cpu time      0.3373: real time      0.3392
     LOOP+:  cpu time     11.7030: real time     11.7915


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      4.4421: real time      4.4839
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0670: real time      0.0673
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.5842: real time      4.6273

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6562861E-01  (-0.2783366E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1002910 magnetization 

  free energy =  -0.180079290585E+04  energy without entropy=  -0.180079290585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3866: real time      0.3887
  RMM-DIIS:  cpu time      1.1897: real time      1.1978
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0583: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8655: real time      1.8773

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1905066E-02  (-0.1982954E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1014130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.180079481092E+04  energy without entropy=  -0.180079481092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3451: real time      0.3471
  RMM-DIIS:  cpu time      1.3934: real time      1.4074
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0122: real time      2.0297

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3764310E-03  (-0.3760214E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1022236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  0.9121  0.9121

  free energy =  -0.180079518735E+04  energy without entropy=  -0.180079518735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3524: real time      0.3545
  RMM-DIIS:  cpu time      0.9861: real time      0.9935
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5502: real time      1.5610

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3785924E-04  (-0.5407615E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1022236 magnetization 

  free energy =  -0.180079522521E+04  energy without entropy=  -0.180079522521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6796: real time      0.6835
    FORCOR:  cpu time      0.1326: real time      0.1506
    FORHAR:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.79522521 eV

  energy  without entropy=    -1800.79522521  energy(sigma->0) =    -1800.79522521
 
 d Force = 0.6768416E-01[ 0.163E-01, 0.119E+00]  d Energy = 0.6790777E-01-0.224E-03
 d Force = 0.3102403E-01[-0.266E+00, 0.328E+00]  d Ewald  = 0.3150805E-01-0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.094849    0.993394
  FORCE total and by dimension   17.206094    3.956432
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.795225  see above
  kinetic energy EKIN   =        11.624544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.170682 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3330: real time      0.3788
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135910.98 KBytes
  max/ min on nodes  :       6975.20       4321.98

    ORTHCH:  cpu time      0.3397: real time      0.3419
     LOOP+:  cpu time     11.7528: real time     11.9109


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7996: real time      3.8260
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.9312: real time      3.9584

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.5461220E-01  (-0.2813036E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1025086 magnetization 

  free energy =  -0.180084979955E+04  energy without entropy=  -0.180084979955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3507: real time      0.3531
  RMM-DIIS:  cpu time      1.2163: real time      1.2275
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8360: real time      1.8511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2069350E-02  (-0.2162510E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1033628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023

  free energy =  -0.180085186890E+04  energy without entropy=  -0.180085186890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.4089: real time      1.4200
    ORTHCH:  cpu time      0.1416: real time      0.1423
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0709: real time      0.0712
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0437: real time      2.0587

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3990124E-03  (-0.3955463E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1040331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8598
  0.8598  0.8598

  free energy =  -0.180085226791E+04  energy without entropy=  -0.180085226791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0823
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3535: real time      0.3558
  RMM-DIIS:  cpu time      1.0315: real time      1.0456
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6359

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4293166E-04  (-0.5859642E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1040331 magnetization 

  free energy =  -0.180085231084E+04  energy without entropy=  -0.180085231084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6778: real time      0.6820
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.85231084 eV

  energy  without entropy=    -1800.85231084  energy(sigma->0) =    -1800.85231084
 
 d Force = 0.5688543E-01[ 0.372E-02, 0.110E+00]  d Energy = 0.5708563E-01-0.200E-03
 d Force = 0.7782344E-01[-0.229E+00, 0.385E+00]  d Ewald  = 0.7831551E-01-0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.816422    0.982087
  FORCE total and by dimension   17.010251    3.542191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.852311  see above
  kinetic energy EKIN   =        11.681152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.171159 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.935
 mean temperature <T/S>/<1/S>  :   295.935

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3464: real time      0.3879
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135921.08 KBytes
  max/ min on nodes  :       6975.98       4324.57

    ORTHCH:  cpu time      0.3362: real time      0.3382
     LOOP+:  cpu time     11.1398: real time     11.2689


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7547: real time      3.7791
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8837: real time      3.9091

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3796043E-01  (-0.2735201E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1053777 magnetization 

  free energy =  -0.180089022834E+04  energy without entropy=  -0.180089022833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0645
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3507: real time      0.3531
  RMM-DIIS:  cpu time      1.2561: real time      1.2644
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8766: real time      1.8936

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2354613E-02  (-0.2388642E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1059184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180089258296E+04  energy without entropy=  -0.180089258294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3702: real time      0.3724
  RMM-DIIS:  cpu time      1.4812: real time      1.4924
    ORTHCH:  cpu time      0.1371: real time      0.1379
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1202: real time      2.1352

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5286747E-03  (-0.5211461E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1063881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586  0.6586

  free energy =  -0.180089311163E+04  energy without entropy=  -0.180089311162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3429: real time      0.3451
  RMM-DIIS:  cpu time      1.0138: real time      1.0213
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5671: real time      1.5780

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.5468319E-04  (-0.5905659E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1063881 magnetization 

  free energy =  -0.180089316631E+04  energy without entropy=  -0.180089316630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89316631 eV

  energy  without entropy=    -1800.89316630  energy(sigma->0) =    -1800.89316631
 
 d Force = 0.4061009E-01[-0.141E-01, 0.953E-01]  d Energy = 0.4085547E-01-0.245E-03
 d Force = 0.8040394E-01[-0.236E+00, 0.397E+00]  d Ewald  = 0.8092502E-01-0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0903


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.833297    0.972721
  FORCE total and by dimension   16.848014    3.329826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.893166  see above
  kinetic energy EKIN   =        11.721572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.171594 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3408: real time      0.3972
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135921.08 KBytes
  max/ min on nodes  :       6977.38       4322.40

    ORTHCH:  cpu time      0.4106: real time      0.4126
     LOOP+:  cpu time     11.2444: real time     11.3806


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8715: real time      3.8980
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0020: real time      4.0294

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1758202E-01  (-0.3378656E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1085947 magnetization 

  free energy =  -0.180091069365E+04  energy without entropy=  -0.180091069350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.1920: real time      1.2006
    ORTHCH:  cpu time      0.1352: real time      0.1359
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2334465E-02  (-0.2381320E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1088475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.5660

  free energy =  -0.180091302811E+04  energy without entropy=  -0.180091302797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3536
  RMM-DIIS:  cpu time      1.4827: real time      1.4934
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1048: real time      2.1190

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4457035E-03  (-0.4403754E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1091601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423  0.6423

  free energy =  -0.180091347382E+04  energy without entropy=  -0.180091347367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.0627: real time      1.0759
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6424

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4836073E-04  (-0.5778727E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1091601 magnetization 

  free energy =  -0.180091352218E+04  energy without entropy=  -0.180091352204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6833
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91352218 eV

  energy  without entropy=    -1800.91352204  energy(sigma->0) =    -1800.91352211
 
 d Force = 0.1992529E-01[-0.361E-01, 0.760E-01]  d Energy = 0.2035586E-01-0.431E-03
 d Force = 0.3929217E-01[-0.284E+00, 0.363E+00]  d Ewald  = 0.3985050E-01-0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.1002


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.850094    0.965454
  FORCE total and by dimension   16.722153    3.345050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.913522  see above
  kinetic energy EKIN   =        11.741390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.172132 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3384: real time      0.3676
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135920.98 KBytes
  max/ min on nodes  :       6976.45       4322.52

    ORTHCH:  cpu time      0.3363: real time      0.3382
     LOOP+:  cpu time     11.2533: real time     11.3860


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8041: real time      3.8286
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9377: real time      3.9631

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.6956424E-02  (-0.3234795E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1119501 magnetization 

  free energy =  -0.180090651739E+04  energy without entropy=  -0.180090651586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1044: real time      0.1050
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.1896: real time      1.1981
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8527: real time      1.8649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311106E-02  (-0.2357820E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1121424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452

  free energy =  -0.180090882850E+04  energy without entropy=  -0.180090882695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3529: real time      0.3552
  RMM-DIIS:  cpu time      1.4010: real time      1.4110
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0233: real time      2.0370

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4052120E-03  (-0.4005056E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1124147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640  0.7640

  free energy =  -0.180090923371E+04  energy without entropy=  -0.180090923219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.0283: real time      1.0355
    ORTHCH:  cpu time      0.1389: real time      0.1441
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5898: real time      1.6049

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4964667E-04  (-0.5919773E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1124147 magnetization 

  free energy =  -0.180090928336E+04  energy without entropy=  -0.180090928187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6830
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.90928336 eV

  energy  without entropy=    -1800.90928187  energy(sigma->0) =    -1800.90928261
 
 d Force =-0.4753659E-02[-0.626E-01, 0.531E-01]  d Energy =-0.4238819E-02-0.515E-03
 d Force =-0.4258325E-01[-0.372E+00, 0.286E+00]  d Ewald  =-0.4195557E-01-0.628E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.872819    0.959670
  FORCE total and by dimension   16.621966    3.447235
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.909283  see above
  kinetic energy EKIN   =        11.736604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.172679 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3320: real time      0.3788
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135921.26 KBytes
  max/ min on nodes  :       6975.91       4323.18

    ORTHCH:  cpu time      0.3383: real time      0.3403
     LOOP+:  cpu time     11.1062: real time     11.2328


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      4.0860: real time      4.1132
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2187: real time      4.2468

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.3543123E-01  (-0.2230859E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1157684 magnetization 

  free energy =  -0.180087380248E+04  energy without entropy=  -0.180087378882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.1927: real time      1.2010
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2263813E-02  (-0.2352007E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1160079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640

  free energy =  -0.180087606629E+04  energy without entropy=  -0.180087605227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.4545: real time      1.4652
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0745: real time      2.0889

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4423304E-03  (-0.4436719E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1162940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  0.8032  0.8032

  free energy =  -0.180087650862E+04  energy without entropy=  -0.180087649497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      0.9732: real time      0.9861
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5366: real time      1.5528

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3882466E-04  (-0.5329484E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1162940 magnetization 

  free energy =  -0.180087654745E+04  energy without entropy=  -0.180087653412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6794: real time      0.6837
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87654745 eV

  energy  without entropy=    -1800.87653412  energy(sigma->0) =    -1800.87654078
 
 d Force =-0.3340087E-01[-0.932E-01, 0.264E-01]  d Energy =-0.3273591E-01-0.665E-03
 d Force =-0.1595422E+00[-0.492E+00, 0.173E+00]  d Ewald  =-0.1588638E+00-0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.787745    0.955924
  FORCE total and by dimension   16.557090    3.435259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.876547  see above
  kinetic energy EKIN   =        11.703263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.173284 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3371: real time      0.3733
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135920.95 KBytes
  max/ min on nodes  :       6976.66       4322.45

    ORTHCH:  cpu time      0.3386: real time      0.3405
     LOOP+:  cpu time     11.3504: real time     11.4693


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.0312: real time      4.0580
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1610: real time      4.1897

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6766072E-01  (-0.2626261E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1210858 magnetization 

  free energy =  -0.180080884790E+04  energy without entropy=  -0.180080874994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4279: real time      0.4305
  RMM-DIIS:  cpu time      1.1885: real time      1.1965
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8869: real time      1.8990

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2259382E-02  (-0.2319953E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1207310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.180081110728E+04  energy without entropy=  -0.180081101439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3482: real time      0.3510
  RMM-DIIS:  cpu time      1.4029: real time      1.4132
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0837: real time      0.0841
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0499: real time      2.0646

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3698113E-03  (-0.3745425E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1207153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892  0.6892

  free energy =  -0.180081147709E+04  energy without entropy=  -0.180081138587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0655
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3535: real time      0.3557
  RMM-DIIS:  cpu time      0.9631: real time      0.9755
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5340: real time      1.5499

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.4165377E-04  (-0.5072228E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1207153 magnetization 

  free energy =  -0.180081151875E+04  energy without entropy=  -0.180081142790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0572
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81151875 eV

  energy  without entropy=    -1800.81142790  energy(sigma->0) =    -1800.81147333
 
 d Force =-0.6580836E-01[-0.128E+00,-0.374E-02]  d Energy =-0.6502870E-01-0.780E-03
 d Force =-0.3027673E+00[-0.635E+00, 0.293E-01]  d Ewald  =-0.3020454E+00-0.722E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.591154    0.955333
  FORCE total and by dimension   16.546848    3.309619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.811519  see above
  kinetic energy EKIN   =        11.637649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.173870 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.3810: real time      0.4262
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135927.26 KBytes
  max/ min on nodes  :       6975.29       4321.70

    ORTHCH:  cpu time      0.3479: real time      0.3499
     LOOP+:  cpu time     11.3944: real time     11.5237


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8309: real time      3.8560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9607: real time      3.9867

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1029310E+00  (-0.2310576E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1270404 magnetization 

  free energy =  -0.180070854609E+04  energy without entropy=  -0.180070806977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0878
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.1871: real time      1.1954
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8307: real time      1.8427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2231590E-02  (-0.2276556E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1261846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  0.5768

  free energy =  -0.180071077767E+04  energy without entropy=  -0.180071035356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.3990: real time      1.4103
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0227: real time      2.0379

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3553807E-03  (-0.3644837E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1260211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452  0.5452

  free energy =  -0.180071113306E+04  energy without entropy=  -0.180071070843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.0146: real time      1.0216
    ORTHCH:  cpu time      0.1462: real time      0.1469
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5869: real time      1.5995

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.4197449E-04  (-0.5022111E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1260211 magnetization 

  free energy =  -0.180071117503E+04  energy without entropy=  -0.180071075052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6827
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71117503 eV

  energy  without entropy=    -1800.71075052  energy(sigma->0) =    -1800.71096277
 
 d Force =-0.1012457E+00[-0.166E+00,-0.369E-01]  d Energy =-0.1003437E+00-0.902E-03
 d Force =-0.4593048E+00[-0.788E+00,-0.131E+00]  d Ewald  =-0.4585834E+00-0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.641109    0.960107
  FORCE total and by dimension   16.629544    3.461744
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.711175  see above
  kinetic energy EKIN   =        11.536803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.174372 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.3715: real time      0.3801
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135931.97 KBytes
  max/ min on nodes  :       6978.38       4320.70

    ORTHCH:  cpu time      0.3371: real time      0.3393
     LOOP+:  cpu time     11.1393: real time     11.2259


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9267: real time      3.9527
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0614: real time      4.0884

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1391173E+00  (-0.2825516E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1335222 magnetization 

  free energy =  -0.180057201576E+04  energy without entropy=  -0.180057055687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.1909: real time      1.1994
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2338464E-02  (-0.2389598E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1321450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4485
  0.4485

  free energy =  -0.180057435423E+04  energy without entropy=  -0.180057309196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.3871: real time      1.3973
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0099: real time      2.0238

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3635986E-03  (-0.3735475E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1322438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5793
  0.5793  0.5793

  free energy =  -0.180057471782E+04  energy without entropy=  -0.180057341049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.0082: real time      1.0163
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5698: real time      1.5813

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3982571E-04  (-0.5392811E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1322438 magnetization 

  free energy =  -0.180057475765E+04  energy without entropy=  -0.180057347463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0617
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6989: real time      0.7032
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.57475765 eV

  energy  without entropy=    -1800.57347463  energy(sigma->0) =    -1800.57411614
 
 d Force =-0.1373950E+00[-0.203E+00,-0.714E-01]  d Energy =-0.1364174E+00-0.978E-03
 d Force =-0.6115050E+00[-0.931E+00,-0.292E+00]  d Ewald  =-0.6108337E+00-0.671E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.621997    0.972605
  FORCE total and by dimension   16.846018    4.548321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.574758  see above
  kinetic energy EKIN   =        11.400094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.174663 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.016
    WAVPRE:  cpu time      0.3345: real time      0.3806
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135927.34 KBytes
  max/ min on nodes  :       6977.95       4318.23

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.1774: real time     11.3040


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7562: real time      3.7802
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8855: real time      3.9104

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1720485E+00  (-0.3445869E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1408517 magnetization 

  free energy =  -0.180040266931E+04  energy without entropy=  -0.180039972262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3476: real time      0.3497
  RMM-DIIS:  cpu time      1.1952: real time      1.2037
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8138: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2601697E-02  (-0.2707870E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1396937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5361
  0.5361

  free energy =  -0.180040527101E+04  energy without entropy=  -0.180040243577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.4483: real time      1.4585
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0708: real time      2.0846

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4655492E-03  (-0.4721745E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1394943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334  0.8334

  free energy =  -0.180040573656E+04  energy without entropy=  -0.180040288785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0968
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.0654: real time      1.0734
    ORTHCH:  cpu time      0.1353: real time      0.1359
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.6632: real time      1.6746

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.4038821E-04  (-0.6971341E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1394943 magnetization 

  free energy =  -0.180040577695E+04  energy without entropy=  -0.180040299194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6816
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40577695 eV

  energy  without entropy=    -1800.40299194  energy(sigma->0) =    -1800.40438444
 
 d Force =-0.1698358E+00[-0.236E+00,-0.104E+00]  d Energy =-0.1689807E+00-0.855E-03
 d Force =-0.7378652E+00[-0.104E+01,-0.432E+00]  d Ewald  =-0.7373049E+00-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.762626    0.995198
  FORCE total and by dimension   17.237329    5.734213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.405777  see above
  kinetic energy EKIN   =        11.231307
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.174470 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.026
    WAVPRE:  cpu time      0.3337: real time      0.3711
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135934.23 KBytes
  max/ min on nodes  :       6978.05       4318.25

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.1332: real time     11.2462


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.6058: real time      3.6293
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7340: real time      3.7584

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1948732E+00  (-0.3856092E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1477102 magnetization 

  free energy =  -0.180021086334E+04  energy without entropy=  -0.180020629472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0623
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3515
  RMM-DIIS:  cpu time      1.2113: real time      1.2198
    ORTHCH:  cpu time      0.1350: real time      0.1355
       DOS:  cpu time      0.0106: real time      0.0107
    CHARGE:  cpu time      0.0684: real time      0.0687
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8469: real time      1.8615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2766493E-02  (-0.2931195E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1498146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.180021362984E+04  energy without entropy=  -0.180020811018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4174: real time      0.4201
  RMM-DIIS:  cpu time      1.3984: real time      1.4088
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0858: real time      2.1003

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4871676E-03  (-0.5066897E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1449327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4649
  0.4649  0.4649

  free energy =  -0.180021411700E+04  energy without entropy=  -0.180020992858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.0950: real time      1.1027
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6661

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) :-0.3076014E-04  (-0.7808874E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1449327 magnetization 

  free energy =  -0.180021414777E+04  energy without entropy=  -0.180020915847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7115: real time      0.7158
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21414777 eV

  energy  without entropy=    -1800.20915847  energy(sigma->0) =    -1800.21165312
 
 d Force =-0.1923494E+00[-0.257E+00,-0.128E+00]  d Energy =-0.1916292E+00-0.720E-03
 d Force =-0.8147823E+00[-0.110E+01,-0.528E+00]  d Ewald  =-0.8143859E+00-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.979723    1.028547
  FORCE total and by dimension   17.814949    6.968684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.214148  see above
  kinetic energy EKIN   =        11.040391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.173757 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.037
    WAVPRE:  cpu time      0.3318: real time      0.3715
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135931.52 KBytes
  max/ min on nodes  :       6977.77       4318.42

    ORTHCH:  cpu time      0.3388: real time      0.3418
     LOOP+:  cpu time     11.0562: real time     11.1733


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.7439: real time      4.7728
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      4.8733: real time      4.9031

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2000933E+00  (-0.3087729E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1562109 magnetization 

  free energy =  -0.180001402368E+04  energy without entropy=  -0.180000690075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      1.2832: real time      1.2975
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8986: real time      1.9166

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2372849E-02  (-0.2422502E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1561457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.180001639653E+04  energy without entropy=  -0.180000905428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.4600: real time      1.4701
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0800: real time      2.0937

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4457287E-03  (-0.4493952E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1540118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039  0.6039

  free energy =  -0.180001684226E+04  energy without entropy=  -0.180000999718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.0395: real time      1.0476
    ORTHCH:  cpu time      0.1219: real time      0.3639
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5843: real time      1.8372

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.5619306E-04  (-0.6310760E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1540118 magnetization 

  free energy =  -0.180001689845E+04  energy without entropy=  -0.180000940468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6773: real time      0.6818
    FORCOR:  cpu time      0.1226: real time      0.1272
    FORHAR:  cpu time      0.0635: real time      0.0637
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01689845 eV

  energy  without entropy=    -1800.00940468  energy(sigma->0) =    -1800.01315156
 
 d Force =-0.1976905E+00[-0.258E+00,-0.137E+00]  d Energy =-0.1972493E+00-0.441E-03
 d Force =-0.8210052E+00[-0.109E+01,-0.557E+00]  d Ewald  =-0.8207993E+00-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.174839    1.070227
  FORCE total and by dimension   18.536879    8.168575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.016898  see above
  kinetic energy EKIN   =        10.844436
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.172463 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.498
 mean temperature <T/S>/<1/S>  :   296.498

 Prediction of Wavefunctions ALPHA= 2.035 BETA=-1.044
    WAVPRE:  cpu time      0.3463: real time      0.3871
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135936.89 KBytes
  max/ min on nodes  :       6980.38       4320.09

    ORTHCH:  cpu time      0.3404: real time      0.3424
     LOOP+:  cpu time     12.1853: real time     12.5563


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0338: real time      4.0613
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1640: real time      4.1923

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1818590E+00  (-0.2675327E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1616004 magnetization 

  free energy =  -0.179983498330E+04  energy without entropy=  -0.179982612506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.1888: real time      1.1975
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8093: real time      1.8217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2545646E-02  (-0.2471566E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1726871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3160
  0.3160

  free energy =  -0.179983752895E+04  energy without entropy=  -0.179982489747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3516: real time      0.3539
  RMM-DIIS:  cpu time      1.3974: real time      1.4074
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0192: real time      2.0330

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.2810996E-03  (-0.5035186E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1577626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3168
  0.4409  0.1926

  free energy =  -0.179983781005E+04  energy without entropy=  -0.179982960928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.0395: real time      1.0467
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6379

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) : 0.4670833E-04  (-0.6733005E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1577626 magnetization 

  free energy =  -0.179983776334E+04  energy without entropy=  -0.179982820055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6840
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83776334 eV

  energy  without entropy=    -1799.82820055  energy(sigma->0) =    -1799.83298194
 
 d Force =-0.1794084E+00[-0.234E+00,-0.125E+00]  d Energy =-0.1791351E+00-0.273E-03
 d Force =-0.7436701E+00[-0.984E+00,-0.504E+00]  d Ewald  =-0.7436266E+00-0.435E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.229476    1.114587
  FORCE total and by dimension   19.305213    9.223351
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.837763  see above
  kinetic energy EKIN   =        10.666845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.170919 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.044
    WAVPRE:  cpu time      0.3556: real time      0.4294
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.39 KBytes
  max/ min on nodes  :       6980.58       4321.07

    ORTHCH:  cpu time      0.3425: real time      0.3445
     LOOP+:  cpu time     11.3509: real time     11.5034


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8480: real time      3.8734
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9776: real time      4.0039

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1362914E+00  (-0.2730258E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1712855 magnetization 

  free energy =  -0.179970151868E+04  energy without entropy=  -0.179968888656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.2416: real time      1.2526
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8608: real time      1.8753

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1933448E-02  (-0.1879129E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1634630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3059
  0.3059

  free energy =  -0.179970345212E+04  energy without entropy=  -0.179969314105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3537: real time      0.3561
  RMM-DIIS:  cpu time      1.3944: real time      1.4065
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0178: real time      2.0338

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.2965904E-03  (-0.3730807E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1718847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2756
  0.3734  0.1778

  free energy =  -0.179970374871E+04  energy without entropy=  -0.179969070209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3508: real time      0.3600
  RMM-DIIS:  cpu time      1.0105: real time      1.0175
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5735: real time      1.5910

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2592946E-04  (-0.5456006E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1718847 magnetization 

  free energy =  -0.179970377464E+04  energy without entropy=  -0.179969175897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6767: real time      0.6810
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.70377464 eV

  energy  without entropy=    -1799.69175897  energy(sigma->0) =    -1799.69776681
 
 d Force =-0.1341207E+00[-0.182E+00,-0.862E-01]  d Energy =-0.1339887E+00-0.132E-03
 d Force =-0.5841572E+00[-0.803E+00,-0.366E+00]  d Ewald  =-0.5842137E+00 0.565E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.020443    1.152445
  FORCE total and by dimension   19.960927   10.013180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.703775  see above
  kinetic energy EKIN   =        10.534273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169502 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.036
    WAVPRE:  cpu time      0.3539: real time      0.3618
    FEWALD:  cpu time      0.0076: real time      0.0078

 real space projection operators:
  total allocation   :     135931.97 KBytes
  max/ min on nodes  :       6982.32       4323.55

    ORTHCH:  cpu time      0.3391: real time      0.3410
     LOOP+:  cpu time     11.1534: real time     11.2484


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.8847: real time      3.9089
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0143: real time      4.0395

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6621046E-01  (-0.2176276E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1714206 magnetization 

  free energy =  -0.179963753826E+04  energy without entropy=  -0.179962403267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.1876: real time      1.1967
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8093: real time      1.8220

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2447129E-02  (-0.1955238E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1948038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1766
  0.1766

  free energy =  -0.179963998539E+04  energy without entropy=  -0.179961950531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.3649: real time      1.3748
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9844: real time      1.9980

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) : 0.3835249E-03  (-0.3949324E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1692335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3305
  0.5285  0.1324

  free energy =  -0.179963960186E+04  energy without entropy=  -0.179962659094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0810
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.0366: real time      1.0440
    ORTHCH:  cpu time      0.1559: real time      0.1566
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6153: real time      1.6454

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) : 0.1315578E-04  (-0.5911279E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1692335 magnetization 

  free energy =  -0.179963958871E+04  energy without entropy=  -0.179962516626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6833: real time      0.6873
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63958871 eV

  energy  without entropy=    -1799.62516626  energy(sigma->0) =    -1799.63237748
 
 d Force =-0.6425817E-01[-0.107E+00,-0.217E-01]  d Energy =-0.6418594E-01-0.722E-04
 d Force =-0.3611506E+00[-0.564E+00,-0.158E+00]  d Ewald  =-0.3612130E+00 0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.432392    1.175755
  FORCE total and by dimension   20.364680   10.424080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.639589  see above
  kinetic energy EKIN   =        10.470925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168664 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.3510: real time      0.3593
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135931.45 KBytes
  max/ min on nodes  :       6983.23       4323.94

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.1460: real time     11.2481


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0583
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7737: real time      3.7980
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9082: real time      3.9336

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1834915E-01  (-0.2135955E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1786862 magnetization 

  free energy =  -0.179965795101E+04  energy without entropy=  -0.179964065521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0920
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3435: real time      0.3457
  RMM-DIIS:  cpu time      1.1975: real time      1.2060
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8470: real time      1.8592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1701003E-02  (-0.1657832E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1707295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3562
  0.3562

  free energy =  -0.179965965201E+04  energy without entropy=  -0.179964483412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3464: real time      0.3491
  RMM-DIIS:  cpu time      1.4780: real time      1.4884
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1085: real time      0.1088
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1455: real time      2.1601

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3484637E-03  (-0.3529138E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1850398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3818
  0.6372  0.1263

  free energy =  -0.179966000048E+04  energy without entropy=  -0.179964086085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0637
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3503: real time      0.3529
  RMM-DIIS:  cpu time      0.9613: real time      0.9682
    ORTHCH:  cpu time      0.1379: real time      0.1387
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5250: real time      1.5380

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) : 0.8477735E-04  (-0.4952256E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1850398 magnetization 

  free energy =  -0.179965991570E+04  energy without entropy=  -0.179964317982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6795: real time      0.6837
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.65991570 eV

  energy  without entropy=    -1799.64317982  energy(sigma->0) =    -1799.65154776
 
 d Force = 0.2035848E-01[-0.201E-01, 0.608E-01]  d Energy = 0.2032699E-01 0.315E-04
 d Force =-0.1104192E+00[-0.309E+00, 0.879E-01]  d Ewald  =-0.1104329E+00 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.396493    1.178590
  FORCE total and by dimension   20.413780   10.387155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.659916  see above
  kinetic energy EKIN   =        10.491293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.168623 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3502: real time      0.3584
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135924.96 KBytes
  max/ min on nodes  :       6983.16       4322.21

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.1452: real time     11.2301


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8929: real time      3.9208
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0282: real time      4.0572

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1031382E+00  (-0.2830124E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1730476 magnetization 

  free energy =  -0.179976313865E+04  energy without entropy=  -0.179974542488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3408: real time      0.3431
  RMM-DIIS:  cpu time      1.1988: real time      1.2074
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3496758E-02  (-0.2243491E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.2105051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1248
  0.1248

  free energy =  -0.179976663541E+04  energy without entropy=  -0.179973914257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3435: real time      0.3458
  RMM-DIIS:  cpu time      1.3559: real time      1.3656
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9700: real time      1.9834

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) : 0.1179873E-02  (-0.4468001E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1745812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3019
  0.5009  0.1030

  free energy =  -0.179976545554E+04  energy without entropy=  -0.179974801599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3739: real time      0.3846
  RMM-DIIS:  cpu time      1.0610: real time      1.0729
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6706

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.9070853E-04  (-0.6801596E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1745812 magnetization 

  free energy =  -0.179976554624E+04  energy without entropy=  -0.179974687555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7395: real time      0.7437
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76554624 eV

  energy  without entropy=    -1799.74687555  energy(sigma->0) =    -1799.75621090
 
 d Force = 0.1054580E+00[ 0.633E-01, 0.148E+00]  d Energy = 0.1056305E+00-0.173E-03
 d Force = 0.1207178E+00[-0.840E-01, 0.325E+00]  d Ewald  = 0.1207429E+00-0.251E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.904310    1.159623
  FORCE total and by dimension   20.085260    9.892953
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.765546  see above
  kinetic energy EKIN   =        10.595823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.169723 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.3329: real time      0.3817
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135919.14 KBytes
  max/ min on nodes  :       6980.71       4323.41

    ORTHCH:  cpu time      0.3402: real time      0.3423
     LOOP+:  cpu time     11.2210: real time     11.3605


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.5744: real time      3.6002
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7071: real time      3.7337

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.1731418E+00  (-0.2919669E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1786985 magnetization 

  free energy =  -0.179993859729E+04  energy without entropy=  -0.179991756246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3445: real time      0.3472
  RMM-DIIS:  cpu time      1.2258: real time      1.2347
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0717: real time      0.0721
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8561: real time      1.8691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2443487E-02  (-0.2638927E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1767069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  0.5912

  free energy =  -0.179994104078E+04  energy without entropy=  -0.179992079019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3509: real time      0.3533
  RMM-DIIS:  cpu time      1.3982: real time      1.4089
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0203: real time      2.0350

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.7276552E-03  (-0.5966397E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1890973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3434
  0.5723  0.1144

  free energy =  -0.179994176844E+04  energy without entropy=  -0.179991803666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3477: real time      0.3500
  RMM-DIIS:  cpu time      1.0722: real time      1.0823
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6888: real time      1.7028

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) : 0.1306490E-03  (-0.7365871E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1783841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5061
  0.7080  0.7080  0.1023

  free energy =  -0.179994163779E+04  energy without entropy=  -0.179992094677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3487: real time      0.3510
  RMM-DIIS:  cpu time      0.7919: real time      0.7977
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3518: real time      1.3611

 eigenvalue-minimisations  :   951
 total energy-change (2. order) : 0.9327836E-05  (-0.2123145E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1783841 magnetization 

  free energy =  -0.179994162846E+04  energy without entropy=  -0.179992091371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94162846 eV

  energy  without entropy=    -1799.92091371  energy(sigma->0) =    -1799.93127109
 
 d Force = 0.1760091E+00[ 0.128E+00, 0.224E+00]  d Energy = 0.1760822E+00-0.731E-04
 d Force = 0.2842764E+00[ 0.628E-01, 0.506E+00]  d Ewald  = 0.2842956E+00-0.192E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.006812    1.122246
  FORCE total and by dimension   19.437866    8.989922
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.941628  see above
  kinetic energy EKIN   =        10.770161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.171467 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.967
    WAVPRE:  cpu time      0.3367: real time      0.3725
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135914.88 KBytes
  max/ min on nodes  :       6980.09       4326.18

    ORTHCH:  cpu time      0.3393: real time      0.3413
     LOOP+:  cpu time     12.3343: real time     12.4597


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.5529: real time      3.5769
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.6879: real time      3.7128

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.2168769E+00  (-0.4131721E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1713281 magnetization 

  free energy =  -0.180015851466E+04  energy without entropy=  -0.180013673264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0794
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3668: real time      0.3691
  RMM-DIIS:  cpu time      1.1933: real time      1.2025
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8475: real time      1.8627

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3425917E-02  (-0.3340337E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1945003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2153
  0.2153

  free energy =  -0.180016194058E+04  energy without entropy=  -0.180013462145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.4371: real time      1.4513
    ORTHCH:  cpu time      0.1341: real time      0.1347
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0794: real time      0.0798
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      2.0826: real time      2.1006

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4485376E-03  (-0.6916252E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1647549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3133
  0.5254  0.1012

  free energy =  -0.180016238912E+04  energy without entropy=  -0.180014403611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0908
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.1130: real time      1.1215
    ORTHCH:  cpu time      0.1393: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7664: real time      1.7789

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) : 0.3155721E-03  (-0.8945947E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1775278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  0.7878  0.7878  0.1021

  free energy =  -0.180016207355E+04  energy without entropy=  -0.180013988902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3449: real time      0.3472
  RMM-DIIS:  cpu time      0.9003: real time      0.9072
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4689

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1505896E-04  (-0.4152710E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1775278 magnetization 

  free energy =  -0.180016205849E+04  energy without entropy=  -0.180013931674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6771: real time      0.6814
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16205849 eV

  energy  without entropy=    -1800.13931674  energy(sigma->0) =    -1800.15068761
 
 d Force = 0.2203958E+00[ 0.165E+00, 0.275E+00]  d Energy = 0.2204300E+00-0.343E-04
 d Force = 0.3421274E+00[ 0.971E-01, 0.587E+00]  d Ewald  = 0.3420349E+00 0.925E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.811784    1.073675
  FORCE total and by dimension   18.596594    7.779860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.162058  see above
  kinetic energy EKIN   =        10.988511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.173548 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.956
    WAVPRE:  cpu time      0.3356: real time      0.3707
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135916.15 KBytes
  max/ min on nodes  :       6979.75       4325.97

    ORTHCH:  cpu time      0.3380: real time      0.3401
     LOOP+:  cpu time     12.5474: real time     12.6825


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.4274: real time      3.4569
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.0836: real time      0.0839
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.5909: real time      3.6215

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2295604E+00  (-0.4798073E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1774186 magnetization 

  free energy =  -0.180039163393E+04  energy without entropy=  -0.180036667101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3518: real time      0.3542
  RMM-DIIS:  cpu time      1.1919: real time      1.2005
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8323: real time      1.8450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5108942E-02  (-0.3522546E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1449282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1653
  0.1653

  free energy =  -0.180039674288E+04  energy without entropy=  -0.180038234392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.3802: real time      1.3904
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9973: real time      2.0112

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) : 0.1291091E-02  (-0.6538222E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1828955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3012
  0.4868  0.1156

  free energy =  -0.180039545179E+04  energy without entropy=  -0.180036961464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.1384: real time      1.1511
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7583: real time      1.7749

 eigenvalue-minimisations  :  1414
 total energy-change (2. order) :-0.1005146E-03  (-0.9444705E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1738969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5727
  0.8022  0.8022  0.1138

  free energy =  -0.180039555230E+04  energy without entropy=  -0.180037218114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0735
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      0.8722: real time      0.8793
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0048: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.4484: real time      1.4595

 eigenvalue-minimisations  :   961
 total energy-change (2. order) : 0.9157840E-05  (-0.2278248E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1738969 magnetization 

  free energy =  -0.180039554314E+04  energy without entropy=  -0.180037154437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0410: real time      0.0411
    FORNL :  cpu time      1.6060: real time      1.6126
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39554314 eV

  energy  without entropy=    -1800.37154437  energy(sigma->0) =    -1800.38354376
 
 d Force = 0.2335698E+00[ 0.171E+00, 0.296E+00]  d Energy = 0.2334847E+00 0.852E-04
 d Force = 0.2738620E+00[ 0.278E-02, 0.545E+00]  d Ewald  = 0.2735778E+00 0.284E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.453079    1.023026
  FORCE total and by dimension   17.719327    6.385276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.395543  see above
  kinetic energy EKIN   =        11.220048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175495 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.3493: real time      0.3580
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135918.18 KBytes
  max/ min on nodes  :       6978.54       4327.66

    ORTHCH:  cpu time      0.3320: real time      0.3339
     LOOP+:  cpu time     13.2697: real time     13.3787


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.2190: real time      3.2403
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.3535: real time      3.3757

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.2122294E+00  (-0.5194648E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1656736 magnetization 

  free energy =  -0.180060778167E+04  energy without entropy=  -0.180058356876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.1930: real time      1.2014
    ORTHCH:  cpu time      0.1380: real time      0.1392
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8455: real time      1.8581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4805873E-02  (-0.4067881E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1977206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1898
  0.1898

  free energy =  -0.180061258754E+04  energy without entropy=  -0.180058082906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.3953: real time      1.4053
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0593: real time      0.0599
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0210: real time      2.0351

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) : 0.2295467E-04  (-0.6996257E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1574367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3280
  0.5644  0.0915

  free energy =  -0.180061256459E+04  energy without entropy=  -0.180059203647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0790
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.1896: real time      1.1984
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8096: real time      1.8421

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) : 0.2354704E-03  (-0.1113788E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1717760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6148
  0.8760  0.8760  0.0922

  free energy =  -0.180061232912E+04  energy without entropy=  -0.180058762645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3437: real time      0.3459
  RMM-DIIS:  cpu time      0.8739: real time      0.8801
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4286: real time      1.4382

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1036950E-04  (-0.3264048E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1717760 magnetization 

  free energy =  -0.180061233948E+04  energy without entropy=  -0.180058694098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.7195: real time      0.7243
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.61233948 eV

  energy  without entropy=    -1800.58694098  energy(sigma->0) =    -1800.59964023
 
 d Force = 0.2170486E+00[ 0.149E+00, 0.285E+00]  d Energy = 0.2167963E+00 0.252E-03
 d Force = 0.7753424E-01[-0.218E+00, 0.373E+00]  d Ewald  = 0.7701700E-01 0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.075027    0.977532
  FORCE total and by dimension   16.931343    4.926454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.612339  see above
  kinetic energy EKIN   =        11.435349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176990 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.954
    WAVPRE:  cpu time      0.3506: real time      0.3596
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135918.05 KBytes
  max/ min on nodes  :       6979.29       4327.91

    ORTHCH:  cpu time      0.3399: real time      0.3418
     LOOP+:  cpu time     12.2200: real time     12.3319


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.1711: real time      3.1918
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3003: real time      3.3219

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.1718054E+00  (-0.4931920E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1685580 magnetization 

  free energy =  -0.180078413448E+04  energy without entropy=  -0.180075741936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3524
  RMM-DIIS:  cpu time      1.1969: real time      1.2052
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8186: real time      1.8304

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5411230E-02  (-0.4329152E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1413609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2260
  0.2260

  free energy =  -0.180078954571E+04  energy without entropy=  -0.180077174990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.4122: real time      1.4301
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0323: real time      2.0538

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) : 0.2243515E-03  (-0.7114062E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1886340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3500
  0.6016  0.0984

  free energy =  -0.180078932136E+04  energy without entropy=  -0.180075845562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3544: real time      0.3566
  RMM-DIIS:  cpu time      1.2044: real time      1.2135
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8316: real time      1.8444

 eigenvalue-minimisations  :  1465
 total energy-change (2. order) : 0.3475933E-03  (-0.1196280E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1666172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.8130  0.8130  0.0966

  free energy =  -0.180078897377E+04  energy without entropy=  -0.180076384300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3531: real time      0.3553
  RMM-DIIS:  cpu time      0.8455: real time      0.8522
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4115: real time      1.4215

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.2712938E-04  (-0.2746341E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1666172 magnetization 

  free energy =  -0.180078900090E+04  energy without entropy=  -0.180076303055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6804: real time      0.6846
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78900090 eV

  energy  without entropy=    -1800.76303055  energy(sigma->0) =    -1800.77601573
 
 d Force = 0.1769875E+00[ 0.105E+00, 0.249E+00]  d Energy = 0.1766614E+00 0.326E-03
 d Force =-0.2314671E+00[-0.546E+00, 0.835E-01]  d Ewald  =-0.2322055E+00 0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.825941    0.942880
  FORCE total and by dimension   16.331154    3.565537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.789001  see above
  kinetic energy EKIN   =        11.611040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177961 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   281.467
 mean temperature <T/S>/<1/S>  :   281.467

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.963
    WAVPRE:  cpu time      0.3939: real time      0.4359
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135911.20 KBytes
  max/ min on nodes  :       6980.47       4327.72

    ORTHCH:  cpu time      0.3428: real time      0.3447
     LOOP+:  cpu time     12.1642: real time     12.2960


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.4008: real time      3.4223
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.5363: real time      3.5588

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.1157933E+00  (-0.5673119E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1607900 magnetization 

  free energy =  -0.180090476705E+04  energy without entropy=  -0.180087861777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3628: real time      0.3653
  RMM-DIIS:  cpu time      1.2051: real time      1.2133
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8378: real time      1.8499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5153107E-02  (-0.4982710E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1777693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4002
  0.4002

  free energy =  -0.180090992015E+04  energy without entropy=  -0.180087979622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3439: real time      0.3461
  RMM-DIIS:  cpu time      1.3991: real time      1.4089
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0123: real time      2.0258

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.1750340E-02  (-0.8493658E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1377261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3429
  0.5856  0.1002

  free energy =  -0.180091167049E+04  energy without entropy=  -0.180089344224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.1997: real time      1.2083
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8191: real time      1.8314

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) : 0.1286519E-02  (-0.1418322E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1646036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.6566  0.6566  0.1020

  free energy =  -0.180091038397E+04  energy without entropy=  -0.180088404432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3489: real time      0.3512
  RMM-DIIS:  cpu time      0.8610: real time      0.8669
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4209: real time      1.4304

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.9703926E-04  (-0.3752897E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1646036 magnetization 

  free energy =  -0.180091048101E+04  energy without entropy=  -0.180088362760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6989: real time      0.7029
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0627: real time      0.0629
    MIXING:  cpu time      0.0085: real time      0.0086
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91048101 eV

  energy  without entropy=    -1800.88362760  energy(sigma->0) =    -1800.89705431
 
 d Force = 0.1217431E+00[ 0.486E-01, 0.195E+00]  d Energy = 0.1214801E+00 0.263E-03
 d Force =-0.6279674E+00[-0.956E+00,-0.300E+00]  d Ewald  =-0.6288662E+00 0.899E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0901


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.575843    0.920505
  FORCE total and by dimension   15.943615    3.439727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.910481  see above
  kinetic energy EKIN   =        11.731951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178530 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.973
    WAVPRE:  cpu time      0.3664: real time      0.4117
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135923.84 KBytes
  max/ min on nodes  :       6982.85       4327.80

    ORTHCH:  cpu time      0.3671: real time      0.3691
     LOOP+:  cpu time     12.4306: real time     12.5705


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0109
     EDDAV:  cpu time      3.2431: real time      3.2641
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3723: real time      3.3943

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.5410115E-01  (-0.5787600E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1595692 magnetization 

  free energy =  -0.180096448513E+04  energy without entropy=  -0.180093735566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0944
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4164: real time      0.4192
  RMM-DIIS:  cpu time      1.2357: real time      1.2442
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9529: real time      1.9686

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4771296E-02  (-0.4749046E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1550595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4963
  0.4963

  free energy =  -0.180096925642E+04  energy without entropy=  -0.180094381994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3458: real time      0.3479
  RMM-DIIS:  cpu time      1.3999: real time      1.4104
    ORTHCH:  cpu time      0.1421: real time      0.1427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0196: real time      2.0336

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1180293E-02  (-0.6508700E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1849347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2923
  0.5009  0.0836

  free energy =  -0.180097043672E+04  energy without entropy=  -0.180093755952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      1.1567: real time      1.1672
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7781: real time      1.7922

 eigenvalue-minimisations  :  1421
 total energy-change (2. order) : 0.6505151E-03  (-0.1178554E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1610053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3971
  0.5538  0.5538  0.0835

  free energy =  -0.180096978620E+04  energy without entropy=  -0.180094300915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      0.8035: real time      0.8094
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3675: real time      1.3770

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.8008682E-04  (-0.2063116E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1610053 magnetization 

  free energy =  -0.180096986629E+04  energy without entropy=  -0.180094305191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7192: real time      0.7295
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96986629 eV

  energy  without entropy=    -1800.94305191  energy(sigma->0) =    -1800.95645910
 
 d Force = 0.5973047E-01[-0.124E-01, 0.132E+00]  d Energy = 0.5938527E-01 0.345E-03
 d Force =-0.1080671E+01[-0.142E+01,-0.746E+00]  d Ewald  =-0.1081662E+01 0.991E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.360264    0.910617
  FORCE total and by dimension   15.772353    3.252120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.969866  see above
  kinetic energy EKIN   =        11.791287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178579 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.3549: real time      0.3627
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135929.61 KBytes
  max/ min on nodes  :       6982.00       4329.41

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     12.2573: real time     12.3857


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.4034: real time      3.4252
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.5341: real time      3.5568

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.8145101E-02  (-0.6670038E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1560790 magnetization 

  free energy =  -0.180096164110E+04  energy without entropy=  -0.180093414323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3489: real time      0.3513
  RMM-DIIS:  cpu time      1.1939: real time      1.2030
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5543554E-02  (-0.5361333E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1426526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3406
  0.3406

  free energy =  -0.180096718465E+04  energy without entropy=  -0.180094401278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.4124: real time      1.4220
    ORTHCH:  cpu time      0.1434: real time      0.1441
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0383: real time      2.0518

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.1239599E-02  (-0.7229110E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1857719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2737
  0.4572  0.0902

  free energy =  -0.180096842425E+04  energy without entropy=  -0.180093421474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0857
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.2304: real time      1.2393
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8539: real time      1.8911

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) : 0.8797543E-03  (-0.1441388E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1556416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4909
  0.6936  0.6936  0.0854

  free energy =  -0.180096754450E+04  energy without entropy=  -0.180094098726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      0.8422: real time      0.8485
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.4052: real time      1.4149

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) :-0.8592779E-04  (-0.3204458E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1556416 magnetization 

  free energy =  -0.180096763043E+04  energy without entropy=  -0.180094055495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0585
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6808: real time      0.6847
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96763043 eV

  energy  without entropy=    -1800.94055495  energy(sigma->0) =    -1800.95409269
 
 d Force =-0.1787222E-02[-0.713E-01, 0.677E-01]  d Energy =-0.2235861E-02 0.449E-03
 d Force =-0.1559731E+01[-0.190E+01,-0.122E+01]  d Ewald  =-0.1560731E+01 0.999E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.103074    0.910465
  FORCE total and by dimension   15.769725    3.002931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.967630  see above
  kinetic energy EKIN   =        11.789440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178191 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3517: real time      0.3595
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135934.48 KBytes
  max/ min on nodes  :       6981.77       4328.75

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     12.3705: real time     12.5055


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.2203: real time      3.2410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3490: real time      3.3705

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.6369778E-01  (-0.5735619E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1520811 magnetization 

  free energy =  -0.180090384672E+04  energy without entropy=  -0.180087652699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.2579: real time      1.2664
    ORTHCH:  cpu time      0.1865: real time      0.1887
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9499: real time      1.9636

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5013927E-02  (-0.5048785E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1517687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326

  free energy =  -0.180090886065E+04  energy without entropy=  -0.180088195391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0924
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3514: real time      0.3534
  RMM-DIIS:  cpu time      1.4082: real time      1.4181
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0763

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.6467709E-03  (-0.6678926E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1589970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3021
  0.4473  0.1568

  free energy =  -0.180090950742E+04  energy without entropy=  -0.180088073870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3536
  RMM-DIIS:  cpu time      1.1691: real time      1.1777
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7313: real time      1.7433

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) :-0.4228723E-04  (-0.9942303E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1589970 magnetization 

  free energy =  -0.180090954970E+04  energy without entropy=  -0.180088273408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0721: real time      0.0725
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6833
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.90954970 eV

  energy  without entropy=    -1800.88273408  energy(sigma->0) =    -1800.89614189
 
 d Force =-0.5772541E-01[-0.124E+00, 0.833E-02]  d Energy =-0.5808072E-01 0.355E-03
 d Force =-0.2037076E+01[-0.237E+01,-0.171E+01]  d Ewald  =-0.2038016E+01 0.940E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.170494    0.917923
  FORCE total and by dimension   15.898891    2.778023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.909550  see above
  kinetic energy EKIN   =        11.731905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177645 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3524: real time      0.3606
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135929.56 KBytes
  max/ min on nodes  :       6981.57       4330.00

    ORTHCH:  cpu time      0.3362: real time      0.3381
     LOOP+:  cpu time     10.8020: real time     10.9080


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.2708: real time      3.2917
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4010: real time      3.4227

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) : 0.1105024E+00  (-0.6433646E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1500930 magnetization 

  free energy =  -0.180079900506E+04  energy without entropy=  -0.180077141885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3526: real time      0.3550
  RMM-DIIS:  cpu time      1.1934: real time      1.2014
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8171: real time      1.8291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5681031E-02  (-0.5124578E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1282076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2720
  0.2720

  free energy =  -0.180080468609E+04  energy without entropy=  -0.180078391627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4022: real time      0.4140
  RMM-DIIS:  cpu time      1.3922: real time      1.4018
    ORTHCH:  cpu time      0.1944: real time      0.1953
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1197: real time      2.1431

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.5876475E-03  (-0.7282579E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1730719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2693
  0.4450  0.0937

  free energy =  -0.180080527373E+04  energy without entropy=  -0.180077212196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0740
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3532: real time      0.3554
  RMM-DIIS:  cpu time      1.2263: real time      1.2348
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0558: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8638: real time      1.8759

 eigenvalue-minimisations  :  1482
 total energy-change (2. order) : 0.5828349E-03  (-0.1201266E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1480281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4441
  0.6196  0.6196  0.0931

  free energy =  -0.180080469090E+04  energy without entropy=  -0.180077812385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3480: real time      0.3504
  RMM-DIIS:  cpu time      0.8313: real time      0.8373
    ORTHCH:  cpu time      0.1417: real time      0.1423
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3933: real time      1.4029

 eigenvalue-minimisations  :   971
 total energy-change (2. order) :-0.5705695E-04  (-0.2440504E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1480281 magnetization 

  free energy =  -0.180080474796E+04  energy without entropy=  -0.180077763098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7073: real time      0.7116
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80474796 eV

  energy  without entropy=    -1800.77763098  energy(sigma->0) =    -1800.79118947
 
 d Force =-0.1045863E+00[-0.167E+00,-0.426E-01]  d Energy =-0.1048017E+00 0.215E-03
 d Force =-0.2489954E+01[-0.281E+01,-0.217E+01]  d Ewald  =-0.2490787E+01 0.833E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     3.498780    0.929558
  FORCE total and by dimension   16.100420    3.020513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.804748  see above
  kinetic energy EKIN   =        11.627657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177091 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.3301: real time      0.3840
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.75 KBytes
  max/ min on nodes  :       6980.60       4331.61

    ORTHCH:  cpu time      0.3397: real time      0.3417
     LOOP+:  cpu time     12.3257: real time     12.4931


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.2225: real time      3.2426
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3511: real time      3.3722

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1462432E+00  (-0.5750971E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1477716 magnetization 

  free energy =  -0.180065844774E+04  energy without entropy=  -0.180063115232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3539
  RMM-DIIS:  cpu time      1.1930: real time      1.2020
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5780799E-02  (-0.4930665E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1200095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2684
  0.2684

  free energy =  -0.180066422854E+04  energy without entropy=  -0.180064563547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3442: real time      0.3481
  RMM-DIIS:  cpu time      1.3628: real time      1.3724
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9779: real time      1.9927

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2208298E-03  (-0.6962768E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1697291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3290
  0.5566  0.1013

  free energy =  -0.180066444937E+04  energy without entropy=  -0.180063138079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.2332: real time      1.2419
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8522: real time      1.8645

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) : 0.6007880E-03  (-0.1311711E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1419493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4704
  0.6562  0.6562  0.0988

  free energy =  -0.180066384858E+04  energy without entropy=  -0.180063818827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3415: real time      0.3437
  RMM-DIIS:  cpu time      0.8223: real time      0.8281
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.3778: real time      1.3869

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.5552639E-04  (-0.2606954E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1419493 magnetization 

  free energy =  -0.180066390411E+04  energy without entropy=  -0.180063742670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6989: real time      0.7031
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0615: real time      0.0616
    MIXING:  cpu time      0.0055: real time      0.0055
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66390411 eV

  energy  without entropy=    -1800.63742670  energy(sigma->0) =    -1800.65066540
 
 d Force =-0.1406318E+00[-0.199E+00,-0.827E-01]  d Energy =-0.1408439E+00 0.212E-03
 d Force =-0.2900908E+01[-0.321E+01,-0.259E+01]  d Ewald  =-0.2901595E+01 0.687E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0840


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.959372    0.943833
  FORCE total and by dimension   16.347672    3.216724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.663904  see above
  kinetic energy EKIN   =        11.487447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176457 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3296: real time      0.3958
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135926.16 KBytes
  max/ min on nodes  :       6980.91       4334.97

    ORTHCH:  cpu time      0.3336: real time      0.3400
     LOOP+:  cpu time     12.1091: real time     12.2905


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.4064: real time      3.4304
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0761: real time      0.0765
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.5570: real time      3.5820

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.1709799E+00  (-0.5417226E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1388363 magnetization 

  free energy =  -0.180049286867E+04  energy without entropy=  -0.180046731058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0801
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4265: real time      0.4288
  RMM-DIIS:  cpu time      1.1918: real time      1.2024
    ORTHCH:  cpu time      0.1397: real time      0.1429
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9073: real time      1.9261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4719481E-02  (-0.4826886E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1428309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081

  free energy =  -0.180049758815E+04  energy without entropy=  -0.180047094991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3440: real time      0.3462
  RMM-DIIS:  cpu time      1.3877: real time      1.3974
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0026: real time      2.0161

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.1071252E-02  (-0.7143174E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1228109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4045
  0.6897  0.1192

  free energy =  -0.180049865940E+04  energy without entropy=  -0.180047830279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3513
  RMM-DIIS:  cpu time      1.1745: real time      1.1834
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7927: real time      1.8052

 eigenvalue-minimisations  :  1441
 total energy-change (2. order) : 0.3982727E-03  (-0.1123624E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1406611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  0.7691  0.7691  0.1117

  free energy =  -0.180049826113E+04  energy without entropy=  -0.180047234233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      0.8142: real time      0.8203
    ORTHCH:  cpu time      0.1377: real time      0.1393
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.3742: real time      1.3847

 eigenvalue-minimisations  :   959
 total energy-change (2. order) :-0.2852440E-04  (-0.2467742E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1406611 magnetization 

  free energy =  -0.180049828965E+04  energy without entropy=  -0.180047240113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0739: real time      0.0743
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6798: real time      0.6840
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49828965 eV

  energy  without entropy=    -1800.47240113  energy(sigma->0) =    -1800.48534539
 
 d Force =-0.1654405E+00[-0.220E+00,-0.111E+00]  d Energy =-0.1656145E+00 0.174E-03
 d Force =-0.3258600E+01[-0.356E+01,-0.296E+01]  d Ewald  =-0.3259134E+01 0.534E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.334510    0.957984
  FORCE total and by dimension   16.592777    3.362223
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.498290  see above
  kinetic energy EKIN   =        11.322432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175858 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3350: real time      0.3786
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135945.04 KBytes
  max/ min on nodes  :       6981.55       4335.59

    ORTHCH:  cpu time      0.3954: real time      0.3975
     LOOP+:  cpu time     12.4150: real time     12.5503


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.4521: real time      3.4755
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.5822: real time      3.6065

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.1846418E+00  (-0.5242036E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1353000 magnetization 

  free energy =  -0.180031361933E+04  energy without entropy=  -0.180028890181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.1892: real time      1.1979
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8111: real time      1.8237

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4279080E-02  (-0.4342244E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1303819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596

  free energy =  -0.180031789841E+04  energy without entropy=  -0.180029465855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3541: real time      0.3562
  RMM-DIIS:  cpu time      1.4009: real time      1.4110
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0274: real time      2.0411

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1165556E-02  (-0.6499576E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1576593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3813
  0.6637  0.0989

  free energy =  -0.180031906396E+04  energy without entropy=  -0.180028803309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3470: real time      0.3491
  RMM-DIIS:  cpu time      1.1987: real time      1.2078
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8173: real time      1.8312

 eigenvalue-minimisations  :  1454
 total energy-change (2. order) : 0.6008437E-03  (-0.1169459E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1336186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4344
  0.6031  0.6031  0.0969

  free energy =  -0.180031846312E+04  energy without entropy=  -0.180029415957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.7981: real time      0.8038
    ORTHCH:  cpu time      0.1360: real time      0.1366
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.3569: real time      1.3658

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.6407774E-04  (-0.2130411E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1336186 magnetization 

  free energy =  -0.180031852720E+04  energy without entropy=  -0.180029415981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6834
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31852720 eV

  energy  without entropy=    -1800.29415981  energy(sigma->0) =    -1800.30634350
 
 d Force =-0.1796796E+00[-0.230E+00,-0.129E+00]  d Energy =-0.1797625E+00 0.829E-04
 d Force =-0.3556161E+01[-0.385E+01,-0.326E+01]  d Ewald  =-0.3556533E+01 0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.613111    0.971224
  FORCE total and by dimension   16.822096    3.452613
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.318527  see above
  kinetic energy EKIN   =        11.143146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175381 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3495: real time      0.3596
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.46 KBytes
  max/ min on nodes  :       6977.48       4336.81

    ORTHCH:  cpu time      0.3355: real time      0.3374
     LOOP+:  cpu time     12.3111: real time     12.4062


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.6581: real time      3.6819
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8092: real time      3.8341

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1892285E+00  (-0.4641271E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1292665 magnetization 

  free energy =  -0.180012923463E+04  energy without entropy=  -0.180010598491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3823: real time      0.3845
  RMM-DIIS:  cpu time      1.1967: real time      1.2060
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8738: real time      1.8869

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3744587E-02  (-0.3782419E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1265615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4955
  0.4955

  free energy =  -0.180013297922E+04  energy without entropy=  -0.180011055711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0618
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      1.3784: real time      1.3879
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9946: real time      2.0100

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.5575299E-03  (-0.5227860E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1371650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2835
  0.4319  0.1351

  free energy =  -0.180013353675E+04  energy without entropy=  -0.180010789058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3456: real time      0.3477
  RMM-DIIS:  cpu time      1.1445: real time      1.1530
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.7019: real time      1.7139

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1695768E-04  (-0.8631460E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1371650 magnetization 

  free energy =  -0.180013351979E+04  energy without entropy=  -0.180011057603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6790: real time      0.6847
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13351979 eV

  energy  without entropy=    -1800.11057603  energy(sigma->0) =    -1800.12204791
 
 d Force =-0.1850110E+00[-0.233E+00,-0.137E+00]  d Energy =-0.1850074E+00-0.363E-05
 d Force =-0.3791444E+01[-0.407E+01,-0.351E+01]  d Ewald  =-0.3791669E+01 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.797098    0.981995
  FORCE total and by dimension   17.008660    3.488412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.133520  see above
  kinetic energy EKIN   =        10.958458
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175061 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3486: real time      0.3589
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.87 KBytes
  max/ min on nodes  :       6976.25       4336.48

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     11.0996: real time     11.1894


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.6404: real time      3.6640
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7716: real time      3.7960

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.1870942E+00  (-0.3776179E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1237454 magnetization 

  free energy =  -0.179994644259E+04  energy without entropy=  -0.179992493029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3515: real time      0.3536
  RMM-DIIS:  cpu time      1.2135: real time      1.2225
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8385: real time      1.8512

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3317539E-02  (-0.3425929E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1255061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1986
  0.1986

  free energy =  -0.179994976013E+04  energy without entropy=  -0.179992748162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.4403: real time      1.4500
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0612: real time      2.0746

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5080874E-03  (-0.5312467E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1208363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2419
  0.2419  0.2419

  free energy =  -0.179995026822E+04  energy without entropy=  -0.179992927282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3459: real time      0.3481
  RMM-DIIS:  cpu time      1.0643: real time      1.0756
    ORTHCH:  cpu time      0.1352: real time      0.1361
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6371

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.8370076E-04  (-0.7760893E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1208363 magnetization 

  free energy =  -0.179995035192E+04  energy without entropy=  -0.179992741464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7053: real time      0.7101
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95035192 eV

  energy  without entropy=    -1799.92741464  energy(sigma->0) =    -1799.93888328
 
 d Force =-0.1835528E+00[-0.230E+00,-0.137E+00]  d Energy =-0.1831679E+00-0.385E-03
 d Force =-0.3964206E+01[-0.424E+01,-0.369E+01]  d Ewald  =-0.3964303E+01 0.977E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.891104    0.989863
  FORCE total and by dimension   17.144936    3.468078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.950352  see above
  kinetic energy EKIN   =        10.775143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175209 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.891
 mean temperature <T/S>/<1/S>  :   295.891

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3458: real time      0.3873
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.21 KBytes
  max/ min on nodes  :       6975.66       4336.43

    ORTHCH:  cpu time      0.3341: real time      0.3359
     LOOP+:  cpu time     11.0302: real time     11.1489


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.8127: real time      3.8376
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9459: real time      3.9718

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1797081E+00  (-0.3474216E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1186956 magnetization 

  free energy =  -0.179977056016E+04  energy without entropy=  -0.179975034673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.1934: real time      1.2017
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8156: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3456000E-02  (-0.3288802E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1039023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1593
  0.1593

  free energy =  -0.179977401616E+04  energy without entropy=  -0.179975898757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3462: real time      0.3484
  RMM-DIIS:  cpu time      1.3670: real time      1.3764
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9829: real time      1.9960

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.1595914E-03  (-0.5107973E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1178820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1102
  0.1102  0.1102

  free energy =  -0.179977417575E+04  energy without entropy=  -0.179975420958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3463: real time      0.3486
  RMM-DIIS:  cpu time      1.0847: real time      1.0971
    ORTHCH:  cpu time      0.1353: real time      0.1359
       DOS:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.6420: real time      1.6578

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.7296806E-04  (-0.7993548E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1178820 magnetization 

  free energy =  -0.179977424872E+04  energy without entropy=  -0.179975516601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6808: real time      0.6849
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.77424872 eV

  energy  without entropy=    -1799.75516601  energy(sigma->0) =    -1799.76470736
 
 d Force =-0.1765173E+00[-0.221E+00,-0.132E+00]  d Energy =-0.1761032E+00-0.414E-03
 d Force =-0.4074738E+01[-0.434E+01,-0.381E+01]  d Ewald  =-0.4074746E+01 0.797E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.913372    0.996218
  FORCE total and by dimension   17.254999    3.427520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.774249  see above
  kinetic energy EKIN   =        10.598806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175443 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.994
    WAVPRE:  cpu time      0.3359: real time      0.3768
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135940.62 KBytes
  max/ min on nodes  :       6974.00       4339.15

    ORTHCH:  cpu time      0.4018: real time      0.4039
     LOOP+:  cpu time     11.1580: real time     11.2781


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9745: real time      4.0007
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1058: real time      4.1328

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1685178E+00  (-0.3132206E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1136209 magnetization 

  free energy =  -0.179960565798E+04  energy without entropy=  -0.179958732236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3503: real time      0.3530
  RMM-DIIS:  cpu time      1.2400: real time      1.2489
    ORTHCH:  cpu time      0.1362: real time      0.1369
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8599: real time      1.8731

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3207688E-02  (-0.3014386E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0972538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3228
  0.3228

  free energy =  -0.179960886566E+04  energy without entropy=  -0.179959629538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0889
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.3728: real time      1.3850
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0188: real time      2.0375

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2040879E-03  (-0.5335350E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1177600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3056
  0.4513  0.1598

  free energy =  -0.179960906975E+04  energy without entropy=  -0.179958886697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3534: real time      0.3555
  RMM-DIIS:  cpu time      1.0824: real time      1.0904
    ORTHCH:  cpu time      0.1356: real time      0.1362
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7058: real time      1.7174

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) : 0.1142222E-03  (-0.8180381E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1080959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  1.1135  1.1135  0.1558

  free energy =  -0.179960895553E+04  energy without entropy=  -0.179959205863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.0407: real time      1.0482
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6002: real time      1.6110

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) : 0.1601367E-04  (-0.6404035E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1080959 magnetization 

  free energy =  -0.179960893952E+04  energy without entropy=  -0.179959088855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6822: real time      0.6863
    FORCOR:  cpu time      0.1361: real time      0.1368
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.60893952 eV

  energy  without entropy=    -1799.59088855  energy(sigma->0) =    -1799.59991404
 
 d Force =-0.1653555E+00[-0.209E+00,-0.121E+00]  d Energy =-0.1653092E+00-0.463E-04
 d Force =-0.4128051E+01[-0.439E+01,-0.387E+01]  d Ewald  =-0.4128001E+01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1065: 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     4.874671    0.999980
  FORCE total and by dimension   17.320157    3.528535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.608940  see above
  kinetic energy EKIN   =        10.433564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175375 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.3660: real time      0.4084
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135944.61 KBytes
  max/ min on nodes  :       6973.59       4341.18

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     13.0948: real time     13.2305


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      4.0275: real time      4.0532
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1586: real time      4.1852

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1547771E+00  (-0.2970675E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1045678 magnetization 

  free energy =  -0.179945417842E+04  energy without entropy=  -0.179943905583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.1924: real time      1.2009
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8230

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2652411E-02  (-0.2842542E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0967991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  0.9432

  free energy =  -0.179945683083E+04  energy without entropy=  -0.179944439775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.4236: real time      1.4798
    ORTHCH:  cpu time      0.1425: real time      0.1431
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0422: real time      2.1019

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.1410161E-02  (-0.5007503E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1308717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  1.1083  0.1524

  free energy =  -0.179945824099E+04  energy without entropy=  -0.179943397040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3500: real time      0.3520
  RMM-DIIS:  cpu time      1.1795: real time      1.1916
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7999: real time      1.8155

 eigenvalue-minimisations  :  1441
 total energy-change (2. order) : 0.1253658E-02  (-0.1417459E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1004258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  1.2443  1.1169  0.1435

  free energy =  -0.179945698733E+04  energy without entropy=  -0.179944308105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0797
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.8464: real time      0.8524
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4841: real time      1.4944

 eigenvalue-minimisations  :  1010
 total energy-change (2. order) :-0.1105299E-03  (-0.4355814E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1015761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8832
  0.1438  1.4498  0.9695  0.9695

  free energy =  -0.179945709786E+04  energy without entropy=  -0.179944268209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3522: real time      0.3543
  RMM-DIIS:  cpu time      0.7775: real time      0.7828
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3427: real time      1.3515

 eigenvalue-minimisations  :   914
 total energy-change (2. order) :-0.3639099E-05  (-0.6293949E-05)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1015761 magnetization 

  free energy =  -0.179945710150E+04  energy without entropy=  -0.179944235709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6772: real time      0.6814
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.45710150 eV

  energy  without entropy=    -1799.44235709  energy(sigma->0) =    -1799.44972929
 
 d Force =-0.1517906E+00[-0.195E+00,-0.109E+00]  d Energy =-0.1518380E+00 0.474E-04
 d Force =-0.4124696E+01[-0.438E+01,-0.387E+01]  d Ewald  =-0.4124621E+01-0.750E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.799170    1.002819
  FORCE total and by dimension   17.369339    3.614879
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.457102  see above
  kinetic energy EKIN   =        10.281865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175237 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.3481: real time      0.3593
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.02 KBytes
  max/ min on nodes  :       6975.36       4343.70

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     14.3549: real time     14.5116


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      4.1150: real time      4.1421
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2424: real time      4.2704

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1390713E+00  (-0.2791649E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0938035 magnetization 

  free energy =  -0.179931802654E+04  energy without entropy=  -0.179930647455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0840
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.1914: real time      1.1995
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8379: real time      1.8499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2217043E-02  (-0.2207618E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1010025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5476
  0.5476

  free energy =  -0.179932024358E+04  energy without entropy=  -0.179930589764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0839
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3507: real time      0.3531
  RMM-DIIS:  cpu time      1.4121: real time      1.4236
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0329: real time      2.0717

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.3891769E-03  (-0.3700675E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0884361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4479
  0.6749  0.2209

  free energy =  -0.179932063276E+04  energy without entropy=  -0.179931128715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.0104: real time      1.0176
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5726: real time      1.5831

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) : 0.9375352E-04  (-0.6341640E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0884361 magnetization 

  free energy =  -0.179932053901E+04  energy without entropy=  -0.179930860201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6822: real time      0.6864
    FORCOR:  cpu time      0.1022: real time      0.1041
    FORHAR:  cpu time      0.0723: real time      0.4374
    MIXING:  cpu time      0.0989: real time      0.2696
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.32053901 eV

  energy  without entropy=    -1799.30860201  energy(sigma->0) =    -1799.31457051
 
 d Force =-0.1366554E+00[-0.180E+00,-0.936E-01]  d Energy =-0.1365625E+00-0.929E-04
 d Force =-0.4068332E+01[-0.432E+01,-0.382E+01]  d Ewald  =-0.4068237E+01-0.949E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.698102    1.004722
  FORCE total and by dimension   17.402295    3.686857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.320539  see above
  kinetic energy EKIN   =        10.145280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175259 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.3369: real time      0.4877
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135945.22 KBytes
  max/ min on nodes  :       6974.16       4343.16

    ORTHCH:  cpu time      0.3353: real time      0.3372
     LOOP+:  cpu time     11.5153: real time     12.3052


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.2161: real time      4.2426
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.3495: real time      4.3769

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1222828E+00  (-0.2450823E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0915064 magnetization 

  free energy =  -0.179919834998E+04  energy without entropy=  -0.179918814069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.3532: real time      0.3553
  RMM-DIIS:  cpu time      1.1981: real time      1.2065
    ORTHCH:  cpu time      0.1373: real time      0.1381
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0570: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8215: real time      1.8342

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2041384E-02  (-0.1970952E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0815440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3332
  0.3332

  free energy =  -0.179920039136E+04  energy without entropy=  -0.179919422851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3446: real time      0.3467
  RMM-DIIS:  cpu time      1.4308: real time      1.4429
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.0471: real time      2.0628

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.1356889E-03  (-0.3570529E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0884345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2660
  0.2660  0.2660

  free energy =  -0.179920052705E+04  energy without entropy=  -0.179919123878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3533: real time      0.3555
  RMM-DIIS:  cpu time      0.9439: real time      0.9509
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5093: real time      1.5197

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.4423062E-04  (-0.4486424E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0884345 magnetization 

  free energy =  -0.179920057128E+04  energy without entropy=  -0.179919173357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7284: real time      0.7327
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.20057128 eV

  energy  without entropy=    -1799.19173357  energy(sigma->0) =    -1799.19615243
 
 d Force =-0.1201717E+00[-0.163E+00,-0.778E-01]  d Energy =-0.1199677E+00-0.204E-03
 d Force =-0.3960604E+01[-0.420E+01,-0.372E+01]  d Ewald  =-0.3960525E+01-0.788E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.587377    1.005962
  FORCE total and by dimension   17.423770    3.749162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.200571  see above
  kinetic energy EKIN   =        10.025169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175402 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.993
    WAVPRE:  cpu time      0.3343: real time      0.3800
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135949.38 KBytes
  max/ min on nodes  :       6975.68       4341.56

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.4802: real time     11.6046


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9711: real time      3.9966
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1000: real time      4.1264

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1042077E+00  (-0.2325568E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0822022 magnetization 

  free energy =  -0.179909631934E+04  energy without entropy=  -0.179908999038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.1906: real time      1.1988
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8115: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1817666E-02  (-0.1892631E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0803463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4623
  0.4623

  free energy =  -0.179909813701E+04  energy without entropy=  -0.179909251596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.4078: real time      1.4180
    ORTHCH:  cpu time      0.1399: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0262: real time      2.0401

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3431502E-03  (-0.3508142E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0811094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024  0.6024

  free energy =  -0.179909848016E+04  energy without entropy=  -0.179909234618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3825: real time      0.3848
  RMM-DIIS:  cpu time      1.0079: real time      1.0219
    ORTHCH:  cpu time      0.1439: real time      0.1445
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6230

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.3855032E-04  (-0.4675904E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0811094 magnetization 

  free energy =  -0.179909851871E+04  energy without entropy=  -0.179909287202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6871: real time      0.6914
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.09851871 eV

  energy  without entropy=    -1799.09287202  energy(sigma->0) =    -1799.09569536
 
 d Force =-0.1022094E+00[-0.144E+00,-0.602E-01]  d Energy =-0.1020526E+00-0.157E-03
 d Force =-0.3805592E+01[-0.405E+01,-0.357E+01]  d Ewald  =-0.3805526E+01-0.652E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.475771    1.006744
  FORCE total and by dimension   17.437325    3.802110
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.098519  see above
  kinetic energy EKIN   =         9.923009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175510 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3381: real time      0.3788
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135948.29 KBytes
  max/ min on nodes  :       6975.11       4341.75

    ORTHCH:  cpu time      0.3379: real time      0.3400
     LOOP+:  cpu time     11.2601: real time     11.3822


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.1773: real time      4.2057
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.3064: real time      4.3357

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.8494109E-01  (-0.1676908E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0754622 magnetization 

  free energy =  -0.179901353907E+04  energy without entropy=  -0.179901006219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1024: real time      0.1056
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3473: real time      0.3494
  RMM-DIIS:  cpu time      1.1907: real time      1.2018
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8517: real time      1.8691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1586136E-02  (-0.1633370E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0739393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.179901512521E+04  energy without entropy=  -0.179901213389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.3958: real time      1.4060
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0166: real time      2.0305

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.2837444E-03  (-0.3010991E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0744969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  0.7494  0.7494

  free energy =  -0.179901540895E+04  energy without entropy=  -0.179901213753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      0.9399: real time      0.9476
    ORTHCH:  cpu time      0.1391: real time      0.1430
       DOS:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.5057: real time      1.5199

 eigenvalue-minimisations  :  1099
 total energy-change (2. order) :-0.2891430E-04  (-0.4096958E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0744969 magnetization 

  free energy =  -0.179901543786E+04  energy without entropy=  -0.179901234978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6809: real time      0.6851
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0491: real time      0.0492
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01543786 eV

  energy  without entropy=    -1799.01234978  energy(sigma->0) =    -1799.01389382
 
 d Force =-0.8317143E-01[-0.125E+00,-0.415E-01]  d Energy =-0.8308084E-01-0.906E-04
 d Force =-0.3606064E+01[-0.384E+01,-0.337E+01]  d Ewald  =-0.3606010E+01-0.542E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0841


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.375937    1.006834
  FORCE total and by dimension   17.438881    3.852406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.015438  see above
  kinetic energy EKIN   =         9.839870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175568 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3439: real time      0.4170
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.23 KBytes
  max/ min on nodes  :       6977.48       4341.90

    ORTHCH:  cpu time      0.3386: real time      0.3406
     LOOP+:  cpu time     11.4026: real time     11.5629


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9995: real time      4.0252
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1345: real time      4.1611

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.6534673E-01  (-0.1772016E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0691528 magnetization 

  free energy =  -0.179895006222E+04  energy without entropy=  -0.179894878814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.2172: real time      1.2255
    ORTHCH:  cpu time      0.1446: real time      0.1452
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8408: real time      1.8528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1503282E-02  (-0.1566724E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0685708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  0.8476

  free energy =  -0.179895156550E+04  energy without entropy=  -0.179895060967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0239: real time      0.0240
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.3994: real time      1.4096
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0314: real time      2.0452

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.2600901E-03  (-0.2766521E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0686251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9571
  0.9571  0.9571

  free energy =  -0.179895182560E+04  energy without entropy=  -0.179895083721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      0.9259: real time      0.9355
    ORTHCH:  cpu time      0.1333: real time      0.1417
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.5029

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.2318381E-04  (-0.3854100E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0686251 magnetization 

  free energy =  -0.179895184878E+04  energy without entropy=  -0.179895082011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0552
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6840
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.95184878 eV

  energy  without entropy=    -1798.95082011  energy(sigma->0) =    -1798.95133444
 
 d Force =-0.6361701E-01[-0.105E+00,-0.218E-01]  d Energy =-0.6358908E-01-0.279E-04
 d Force =-0.3367164E+01[-0.360E+01,-0.313E+01]  d Ewald  =-0.3367125E+01-0.389E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.294676    1.006570
  FORCE total and by dimension   17.434296    3.901461
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.951849  see above
  kinetic energy EKIN   =         9.776270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175579 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3495: real time      0.3618
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135946.12 KBytes
  max/ min on nodes  :       6977.85       4341.92

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.2196: real time     11.3179


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0003: real time      4.0269
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1317: real time      4.1592

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.4557872E-01  (-0.1675775E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0654077 magnetization 

  free energy =  -0.179890624688E+04  energy without entropy=  -0.179890609518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3507
  RMM-DIIS:  cpu time      1.2933: real time      1.3023
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9116: real time      1.9243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1376686E-02  (-0.1425736E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0648338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473

  free energy =  -0.179890762357E+04  energy without entropy=  -0.179890749589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.3899: real time      1.4000
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0129: real time      2.0266

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.2522039E-03  (-0.2611252E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0646763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108  0.7108

  free energy =  -0.179890787577E+04  energy without entropy=  -0.179890774413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      0.9537: real time      0.9606
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5355: real time      1.5484

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.2471141E-04  (-0.3505773E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0646763 magnetization 

  free energy =  -0.179890790048E+04  energy without entropy=  -0.179890776290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.90790048 eV

  energy  without entropy=    -1798.90776290  energy(sigma->0) =    -1798.90783169
 
 d Force =-0.4404074E-01[-0.859E-01,-0.223E-02]  d Energy =-0.4394830E-01-0.924E-04
 d Force =-0.3093118E+01[-0.333E+01,-0.286E+01]  d Ewald  =-0.3093086E+01-0.318E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.235621    1.005597
  FORCE total and by dimension   17.417449    3.946730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.907900  see above
  kinetic energy EKIN   =         9.732225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175676 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3497: real time      0.3611
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135943.41 KBytes
  max/ min on nodes  :       6978.06       4343.25

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.3136: real time     11.4038


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.9319: real time      3.9590
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0626: real time      4.0905

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2610580E-01  (-0.1537366E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0610376 magnetization 

  free energy =  -0.179888176997E+04  energy without entropy=  -0.179888176380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.3016: real time      1.3116
    ORTHCH:  cpu time      0.1401: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9209: real time      1.9346

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1248937E-02  (-0.1300064E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0613113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5315
  0.5315

  free energy =  -0.179888301891E+04  energy without entropy=  -0.179888300985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.4606: real time      1.4708
    ORTHCH:  cpu time      0.1402: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0808: real time      2.0946

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.2569176E-03  (-0.2626108E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0613095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981  0.6981

  free energy =  -0.179888327582E+04  energy without entropy=  -0.179888326654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      0.8883: real time      0.9000
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4648

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.1558236E-04  (-0.3204358E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0613095 magnetization 

  free energy =  -0.179888329141E+04  energy without entropy=  -0.179888328284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7053: real time      0.7102
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.88329141 eV

  energy  without entropy=    -1798.88328284  energy(sigma->0) =    -1798.88328712
 
 d Force =-0.2475157E-01[-0.668E-01, 0.173E-01]  d Energy =-0.2460907E-01-0.142E-03
 d Force =-0.2789814E+01[-0.303E+01,-0.255E+01]  d Ewald  =-0.2789784E+01-0.301E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.200733    1.003979
  FORCE total and by dimension   17.389421    3.985254
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.883291  see above
  kinetic energy EKIN   =         9.707443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.175849 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   259.938
 mean temperature <T/S>/<1/S>  :   259.938

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3496: real time      0.3940
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.90 KBytes
  max/ min on nodes  :       6979.86       4343.60

    ORTHCH:  cpu time      0.3383: real time      0.3400
     LOOP+:  cpu time     11.2606: real time     11.3880


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9189: real time      3.9442
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0503: real time      4.0764

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7383225E-02  (-0.1567361E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0577586 magnetization 

  free energy =  -0.179887589260E+04  energy without entropy=  -0.179887589242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.1048: real time      0.1051
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.1918: real time      1.2002
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9304: real time      1.9429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1288123E-02  (-0.1376588E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0577803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5827
  0.5827

  free energy =  -0.179887718072E+04  energy without entropy=  -0.179887718043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.3983: real time      1.4082
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0168: real time      2.0304

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.2711272E-03  (-0.2841304E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0579664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8598
  0.8598  0.8598

  free energy =  -0.179887745185E+04  energy without entropy=  -0.179887745150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      0.9108: real time      0.9243
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4695: real time      1.4866

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.1701660E-04  (-0.3924655E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0579664 magnetization 

  free energy =  -0.179887746887E+04  energy without entropy=  -0.179887746850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6781: real time      0.6822
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.87746887 eV

  energy  without entropy=    -1798.87746850  energy(sigma->0) =    -1798.87746868
 
 d Force =-0.6047877E-02[-0.482E-01, 0.361E-01]  d Energy =-0.5822540E-02-0.225E-03
 d Force =-0.2463285E+01[-0.270E+01,-0.223E+01]  d Ewald  =-0.2463236E+01-0.491E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.193129    1.001942
  FORCE total and by dimension   17.354144    4.015873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.877469  see above
  kinetic energy EKIN   =         9.701339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176130 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3339: real time      0.3752
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.77 KBytes
  max/ min on nodes  :       6981.47       4340.84

    ORTHCH:  cpu time      0.3861: real time      0.3883
     LOOP+:  cpu time     11.2190: real time     11.3417


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.1045: real time      4.1315
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.2366: real time      4.2645

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.1029082E-01  (-0.1795556E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0542628 magnetization 

  free energy =  -0.179888774267E+04  energy without entropy=  -0.179888774265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4173: real time      0.4202
  RMM-DIIS:  cpu time      1.2415: real time      1.2518
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9309: real time      1.9457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1267295E-02  (-0.1350099E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0544559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8283
  0.8283

  free energy =  -0.179888900997E+04  energy without entropy=  -0.179888900995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.3998: real time      1.4099
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0205: real time      2.0342

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.2638621E-03  (-0.2748369E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0546315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9523
  0.9523  0.9523

  free energy =  -0.179888927383E+04  energy without entropy=  -0.179888927381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0811
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3423: real time      0.3445
  RMM-DIIS:  cpu time      0.9173: real time      0.9238
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4867: real time      1.5014

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.2345664E-04  (-0.3579713E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0546315 magnetization 

  free energy =  -0.179888929729E+04  energy without entropy=  -0.179888929727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6853
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.88929729 eV

  energy  without entropy=    -1798.88929727  energy(sigma->0) =    -1798.88929728
 
 d Force = 0.1163690E-01[-0.310E-01, 0.543E-01]  d Energy = 0.1182842E-01-0.192E-03
 d Force =-0.2121187E+01[-0.236E+01,-0.188E+01]  d Ewald  =-0.2121125E+01-0.623E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.214588    0.999621
  FORCE total and by dimension   17.313937    4.037995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.889297  see above
  kinetic energy EKIN   =         9.712901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176397 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3303: real time      0.3985
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135923.92 KBytes
  max/ min on nodes  :       6982.36       4340.30

    ORTHCH:  cpu time      0.3388: real time      0.3406
     LOOP+:  cpu time     11.3769: real time     11.5283


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.0033: real time      4.0322
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1336: real time      4.1633

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2615382E-01  (-0.2101564E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0514547 magnetization 

  free energy =  -0.179891542765E+04  energy without entropy=  -0.179891542765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3431: real time      0.3453
  RMM-DIIS:  cpu time      1.1982: real time      1.2070
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8106: real time      1.8231

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1325761E-02  (-0.1369992E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0514511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473

  free energy =  -0.179891675341E+04  energy without entropy=  -0.179891675341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.3989: real time      1.4090
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0158: real time      2.0295

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.2803153E-03  (-0.2899150E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0514672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  0.7440  0.7440

  free energy =  -0.179891703372E+04  energy without entropy=  -0.179891703372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3515: real time      0.3538
  RMM-DIIS:  cpu time      0.9605: real time      0.9728
    ORTHCH:  cpu time      0.1456: real time      0.1461
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5304: real time      1.5461

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.2691546E-04  (-0.3609800E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0514672 magnetization 

  free energy =  -0.179891706064E+04  energy without entropy=  -0.179891706064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0662: real time      0.0666
    FORLOC:  cpu time      0.0423: real time      0.0424
    FORNL :  cpu time      2.2616: real time      2.2696
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91706064 eV

  energy  without entropy=    -1798.91706064  energy(sigma->0) =    -1798.91706064
 
 d Force = 0.2755702E-01[-0.158E-01, 0.709E-01]  d Energy = 0.2776335E-01-0.206E-03
 d Force =-0.1770266E+01[-0.201E+01,-0.153E+01]  d Ewald  =-0.1770187E+01-0.798E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.266556    0.997243
  FORCE total and by dimension   17.272753    4.049038
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.917061  see above
  kinetic energy EKIN   =         9.740375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176686 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3315: real time      0.3794
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135920.73 KBytes
  max/ min on nodes  :       6985.09       4340.07

    ORTHCH:  cpu time      0.3375: real time      0.3393
     LOOP+:  cpu time     12.7871: real time     12.9253


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8454: real time      3.8702
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9738: real time      3.9994

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3975874E-01  (-0.2062345E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0477442 magnetization 

  free energy =  -0.179895679246E+04  energy without entropy=  -0.179895679246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3442: real time      0.3469
  RMM-DIIS:  cpu time      1.2170: real time      1.2251
    ORTHCH:  cpu time      0.1667: real time      0.1675
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8617: real time      1.8741

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1473372E-02  (-0.1505654E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0479898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.179895826583E+04  energy without entropy=  -0.179895826583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0738
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3968: real time      0.3991
  RMM-DIIS:  cpu time      1.4304: real time      1.4408
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1112: real time      2.1254

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3513737E-03  (-0.3502935E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0480856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107  0.6107

  free energy =  -0.179895861721E+04  energy without entropy=  -0.179895861721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      0.9611: real time      0.9738
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5231: real time      1.5390

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.3258694E-04  (-0.3990453E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0480856 magnetization 

  free energy =  -0.179895864979E+04  energy without entropy=  -0.179895864979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0550
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.7014: real time      0.7132
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.95864979 eV

  energy  without entropy=    -1798.95864979  energy(sigma->0) =    -1798.95864979
 
 d Force = 0.4135327E-01[-0.272E-02, 0.854E-01]  d Energy = 0.4158916E-01-0.236E-03
 d Force =-0.1416925E+01[-0.166E+01,-0.117E+01]  d Ewald  =-0.1416831E+01-0.944E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.351587    0.995562
  FORCE total and by dimension   17.243634    4.049052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.958650  see above
  kinetic energy EKIN   =         9.781657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.176992 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3507: real time      0.3621
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135920.64 KBytes
  max/ min on nodes  :       6985.83       4339.13

    ORTHCH:  cpu time      0.3372: real time      0.3392
     LOOP+:  cpu time     11.2413: real time     11.3420


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7607: real time      3.7853
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.8922: real time      3.9176

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5143290E-01  (-0.2101947E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0443492 magnetization 

  free energy =  -0.179901005010E+04  energy without entropy=  -0.179901005010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.1902: real time      1.1986
    ORTHCH:  cpu time      0.1394: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8225

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1536093E-02  (-0.1581468E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0447422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.4943

  free energy =  -0.179901158620E+04  energy without entropy=  -0.179901158620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3504: real time      0.3544
  RMM-DIIS:  cpu time      1.4314: real time      1.4418
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0525: real time      2.0683

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3833597E-03  (-0.3804763E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0451043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832  0.6832

  free energy =  -0.179901196955E+04  energy without entropy=  -0.179901196955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4283: real time      0.4306
  RMM-DIIS:  cpu time      0.9672: real time      0.9742
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6076: real time      1.6180

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2889638E-04  (-0.4419619E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0451043 magnetization 

  free energy =  -0.179901199845E+04  energy without entropy=  -0.179901199845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6813: real time      0.6855
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01199845 eV

  energy  without entropy=    -1799.01199845  energy(sigma->0) =    -1799.01199845
 
 d Force = 0.5301242E-01[ 0.812E-02, 0.979E-01]  d Energy = 0.5334866E-01-0.336E-03
 d Force =-0.1065889E+01[-0.132E+01,-0.815E+00]  d Ewald  =-0.1065792E+01-0.975E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.467516    0.994818
  FORCE total and by dimension   17.230746    4.034476
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.011998  see above
  kinetic energy EKIN   =         9.834619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177379 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3337: real time      0.3796
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135924.06 KBytes
  max/ min on nodes  :       6988.06       4337.72

    ORTHCH:  cpu time      0.3386: real time      0.3408
     LOOP+:  cpu time     11.0672: real time     11.1896


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9121: real time      3.9384
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0415: real time      4.0688

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6129186E-01  (-0.2604558E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0415809 magnetization 

  free energy =  -0.179907326142E+04  energy without entropy=  -0.179907326142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.1899: real time      1.1989
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1448168E-02  (-0.1508264E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0416964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5311
  0.5311

  free energy =  -0.179907470958E+04  energy without entropy=  -0.179907470958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3448: real time      0.3469
  RMM-DIIS:  cpu time      1.4113: real time      1.4219
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0260: real time      2.0404

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3235906E-03  (-0.3240230E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0416860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  0.7630  0.7630

  free energy =  -0.179907503317E+04  energy without entropy=  -0.179907503317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      0.9837: real time      0.9912
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5441: real time      1.5548

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2390064E-04  (-0.4362795E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0416860 magnetization 

  free energy =  -0.179907505707E+04  energy without entropy=  -0.179907505707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6799: real time      0.6842
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.07505707 eV

  energy  without entropy=    -1799.07505707  energy(sigma->0) =    -1799.07505707
 
 d Force = 0.6275230E-01[ 0.172E-01, 0.108E+00]  d Energy = 0.6305862E-01-0.306E-03
 d Force =-0.7213812E+00[-0.977E+00,-0.466E+00]  d Ewald  =-0.7212816E+00-0.996E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     4.613875    0.995593
  FORCE total and by dimension   17.244174    4.006560
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.075057  see above
  kinetic energy EKIN   =         9.897359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177698 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3366: real time      0.3727
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.33 KBytes
  max/ min on nodes  :       6988.73       4335.52

    ORTHCH:  cpu time      0.3399: real time      0.3420
     LOOP+:  cpu time     11.1319: real time     11.2575


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      4.0148: real time      4.0406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1447: real time      4.1713

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6974861E-01  (-0.1897620E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0383070 magnetization 

  free energy =  -0.179914478179E+04  energy without entropy=  -0.179914478179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3570: real time      0.3592
  RMM-DIIS:  cpu time      1.1995: real time      1.2079
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8282: real time      1.8403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1306324E-02  (-0.1351655E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0387803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.179914608811E+04  energy without entropy=  -0.179914608811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.4054: real time      0.4082
  RMM-DIIS:  cpu time      1.4572: real time      1.4675
    ORTHCH:  cpu time      0.1360: real time      0.1366
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0562: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1322: real time      2.1480

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.2929491E-03  (-0.2945046E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0391341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093  0.7093

  free energy =  -0.179914638106E+04  energy without entropy=  -0.179914638106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      0.9224: real time      0.9350
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4832: real time      1.4989

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.2413947E-04  (-0.3742396E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0391341 magnetization 

  free energy =  -0.179914640520E+04  energy without entropy=  -0.179914640520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.14640520 eV

  energy  without entropy=    -1799.14640520  energy(sigma->0) =    -1799.14640520
 
 d Force = 0.7108456E-01[ 0.249E-01, 0.117E+00]  d Energy = 0.7134813E-01-0.264E-03
 d Force =-0.3860343E+00[-0.646E+00,-0.126E+00]  d Ewald  =-0.3859479E+00-0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.788324    0.998184
  FORCE total and by dimension   17.289054    3.965959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.146405  see above
  kinetic energy EKIN   =         9.968477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.177928 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3347: real time      0.3766
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135905.91 KBytes
  max/ min on nodes  :       6989.70       4333.35

    ORTHCH:  cpu time      0.3385: real time      0.3403
     LOOP+:  cpu time     11.2922: real time     11.4165


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8994: real time      3.9554
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0103: real time      0.0103
    --------------------------------------------
      LOOP:  cpu time      4.0388: real time      4.0958

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7713792E-01  (-0.1966174E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0357787 magnetization 

  free energy =  -0.179922351899E+04  energy without entropy=  -0.179922351899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1058
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3644: real time      0.3667
  RMM-DIIS:  cpu time      1.1914: real time      1.1999
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8726: real time      1.8849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446850E-02  (-0.1497073E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0358983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142

  free energy =  -0.179922496584E+04  energy without entropy=  -0.179922496584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4290: real time      1.4401
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0489: real time      2.0637

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3645008E-03  (-0.3659023E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0359696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.6742  0.6742

  free energy =  -0.179922533034E+04  energy without entropy=  -0.179922533034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      0.9574: real time      0.9647
    ORTHCH:  cpu time      0.1382: real time      0.1443
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5185: real time      1.5345

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2998826E-04  (-0.4031664E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0359696 magnetization 

  free energy =  -0.179922536032E+04  energy without entropy=  -0.179922536032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6815: real time      0.6856
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22536032 eV

  energy  without entropy=    -1799.22536032  energy(sigma->0) =    -1799.22536032
 
 d Force = 0.7868144E-01[ 0.321E-01, 0.125E+00]  d Energy = 0.7895512E-01-0.274E-03
 d Force =-0.6211613E-01[-0.326E+00, 0.202E+00]  d Ewald  =-0.6206178E-01-0.544E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0967


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.983270    1.002855
  FORCE total and by dimension   17.369954    3.913865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.225360  see above
  kinetic energy EKIN   =        10.047250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178110 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3498: real time      0.4132
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135894.79 KBytes
  max/ min on nodes  :       6993.62       4329.99

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.2088: real time     11.3976


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7099: real time      3.7338
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8425: real time      3.8673

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.8488770E-01  (-0.2766901E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0326666 magnetization 

  free energy =  -0.179931021803E+04  energy without entropy=  -0.179931021803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.3527: real time      0.3548
  RMM-DIIS:  cpu time      1.1911: real time      1.1995
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8162: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510364E-02  (-0.1565820E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0332497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7195
  0.7195

  free energy =  -0.179931172840E+04  energy without entropy=  -0.179931172840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3527: real time      0.3550
  RMM-DIIS:  cpu time      1.4135: real time      1.4234
    ORTHCH:  cpu time      0.1357: real time      0.1368
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0361: real time      2.0502

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3262216E-03  (-0.3256252E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0336986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514  0.6514

  free energy =  -0.179931205462E+04  energy without entropy=  -0.179931205462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3446: real time      0.3468
  RMM-DIIS:  cpu time      1.0070: real time      1.0144
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5617: real time      1.5724

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3730931E-04  (-0.4636535E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0336986 magnetization 

  free energy =  -0.179931209193E+04  energy without entropy=  -0.179931209193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7122: real time      0.7168
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.31209193 eV

  energy  without entropy=    -1799.31209193  energy(sigma->0) =    -1799.31209193
 
 d Force = 0.8643772E-01[ 0.397E-01, 0.133E+00]  d Energy = 0.8673160E-01-0.294E-03
 d Force = 0.2490706E+00[-0.178E-01, 0.516E+00]  d Ewald  = 0.2490894E+00-0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.185021    1.009475
  FORCE total and by dimension   17.484623    4.076454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.312092  see above
  kinetic energy EKIN   =        10.133831
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178260 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3500: real time      0.4023
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135890.70 KBytes
  max/ min on nodes  :       6995.48       4329.18

    ORTHCH:  cpu time      0.3382: real time      0.3402
     LOOP+:  cpu time     11.0075: real time     11.1364


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8646: real time      3.8918
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9935: real time      4.0219

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9362956E-01  (-0.2522929E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0311137 magnetization 

  free energy =  -0.179940568418E+04  energy without entropy=  -0.179940568418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0832
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3458: real time      0.3481
  RMM-DIIS:  cpu time      1.1910: real time      1.2014
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8275: real time      1.8445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1526645E-02  (-0.1586327E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0310587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.179940721082E+04  energy without entropy=  -0.179940721082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.4003: real time      1.4105
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0248: real time      2.0387

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3344400E-03  (-0.3345130E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0309299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519  0.6519

  free energy =  -0.179940754526E+04  energy without entropy=  -0.179940754526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3456: real time      0.3477
  RMM-DIIS:  cpu time      0.9695: real time      0.9763
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5279: real time      1.5381

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2774929E-04  (-0.4271381E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0309299 magnetization 

  free energy =  -0.179940757301E+04  energy without entropy=  -0.179940757301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0587
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7225: real time      0.7275
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.40757301 eV

  energy  without entropy=    -1799.40757301  energy(sigma->0) =    -1799.40757301
 
 d Force = 0.9524663E-01[ 0.486E-01, 0.142E+00]  d Energy = 0.9548109E-01-0.234E-03
 d Force = 0.5456811E+00[ 0.276E+00, 0.815E+00]  d Ewald  = 0.5456481E+00 0.331E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.375941    1.017646
  FORCE total and by dimension   17.626148    4.260000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.407573  see above
  kinetic energy EKIN   =        10.229257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178316 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   256.273
 mean temperature <T/S>/<1/S>  :   256.273

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3485: real time      0.4028
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135875.06 KBytes
  max/ min on nodes  :       6997.77       4327.82

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.1396: real time     11.2769


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.9368: real time      3.9625
       DOS:  cpu time      0.0070: real time      0.0071
    CHARGE:  cpu time      0.0999: real time      0.1003
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1167: real time      4.1434

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1039697E+00  (-0.2347918E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0277208 magnetization 

  free energy =  -0.179951151495E+04  energy without entropy=  -0.179951151495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0641
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.1979: real time      1.2064
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8213: real time      1.8337

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1694569E-02  (-0.1770778E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0286312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  0.5441

  free energy =  -0.179951320952E+04  energy without entropy=  -0.179951320952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3516: real time      0.3539
  RMM-DIIS:  cpu time      1.4649: real time      1.4751
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0874: real time      2.1012

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4434847E-03  (-0.4447145E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0293793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399  0.7399

  free energy =  -0.179951365301E+04  energy without entropy=  -0.179951365301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      0.9939: real time      1.0067
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5594: real time      1.5757

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2583588E-04  (-0.5100081E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0293793 magnetization 

  free energy =  -0.179951367884E+04  energy without entropy=  -0.179951367884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6791: real time      0.6833
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51367884 eV

  energy  without entropy=    -1799.51367884  energy(sigma->0) =    -1799.51367884
 
 d Force = 0.1058299E+00[ 0.594E-01, 0.152E+00]  d Energy = 0.1061058E+00-0.276E-03
 d Force = 0.8251466E+00[ 0.553E+00, 0.110E+01]  d Ewald  = 0.8250711E+00 0.755E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.534609    1.026099
  FORCE total and by dimension   17.772547    4.404684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.513679  see above
  kinetic energy EKIN   =        10.335271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178408 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3319: real time      0.3803
    FEWALD:  cpu time      0.0072: real time      0.0074

 real space projection operators:
  total allocation   :     135876.73 KBytes
  max/ min on nodes  :       6998.34       4324.42

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.2877: real time     11.4189


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8092: real time      3.8333
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9412: real time      3.9663

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1167593E+00  (-0.3387931E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0266723 magnetization 

  free energy =  -0.179963041232E+04  energy without entropy=  -0.179963041232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.3067: real time      1.3151
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0166: real time      0.0166
    --------------------------------------------
      LOOP:  cpu time      1.9363: real time      1.9485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1743617E-02  (-0.1824268E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0267978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.5854

  free energy =  -0.179963215593E+04  energy without entropy=  -0.179963215593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0732
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.4257: real time      1.4360
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0610: real time      2.0754

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3853450E-03  (-0.3837466E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0267931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  0.7955  0.7955

  free energy =  -0.179963254128E+04  energy without entropy=  -0.179963254128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      0.9947: real time      1.0079
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5518: real time      1.5682

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2387587E-04  (-0.5144353E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0267931 magnetization 

  free energy =  -0.179963256516E+04  energy without entropy=  -0.179963256516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0687: real time      0.0690
    FORLOC:  cpu time      0.0602: real time      0.0603
    FORNL :  cpu time      0.7183: real time      0.7227
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63256516 eV

  energy  without entropy=    -1799.63256516  energy(sigma->0) =    -1799.63256516
 
 d Force = 0.1186665E+00[ 0.728E-01, 0.165E+00]  d Energy = 0.1188863E+00-0.220E-03
 d Force = 0.1083204E+01[ 0.808E+00, 0.136E+01]  d Ewald  = 0.1083086E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.635350    1.033899
  FORCE total and by dimension   17.907661    4.502581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.632565  see above
  kinetic energy EKIN   =        10.454088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178477 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3307: real time      0.3876
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135866.52 KBytes
  max/ min on nodes  :       7000.83       4321.68

    ORTHCH:  cpu time      0.3414: real time      0.3434
     LOOP+:  cpu time     11.2676: real time     11.4049


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.7509: real time      3.7771
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8814: real time      3.9084

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1314011E+00  (-0.2890053E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0239963 magnetization 

  free energy =  -0.179976394234E+04  energy without entropy=  -0.179976394234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0626
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3468: real time      0.3489
  RMM-DIIS:  cpu time      1.1946: real time      1.2029
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1734259E-02  (-0.1786340E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0250724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.179976567660E+04  energy without entropy=  -0.179976567660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3973: real time      0.3998
  RMM-DIIS:  cpu time      1.4550: real time      1.4652
    ORTHCH:  cpu time      0.1534: real time      0.1541
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1378: real time      2.1521

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3676722E-03  (-0.3639274E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0257616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7395
  0.7395  0.7395

  free energy =  -0.179976604427E+04  energy without entropy=  -0.179976604427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0984
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.9951: real time      1.0024
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.6043

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3526016E-04  (-0.5013160E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0257616 magnetization 

  free energy =  -0.179976607953E+04  energy without entropy=  -0.179976607953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6839
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76607953 eV

  energy  without entropy=    -1799.76607953  energy(sigma->0) =    -1799.76607953
 
 d Force = 0.1333501E+00[ 0.876E-01, 0.179E+00]  d Energy = 0.1335144E+00-0.164E-03
 d Force = 0.1313932E+01[ 0.104E+01, 0.159E+01]  d Ewald  = 0.1313790E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.654392    1.039478
  FORCE total and by dimension   18.004281    4.545272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.766080  see above
  kinetic energy EKIN   =        10.587511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178569 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3295: real time      0.3883
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135888.47 KBytes
  max/ min on nodes  :       7002.17       4321.44

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.1288: real time     11.2679


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9663: real time      3.9909
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0978: real time      4.1233

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1465215E+00  (-0.2242260E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0233873 magnetization 

  free energy =  -0.179991256573E+04  energy without entropy=  -0.179991256573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3470: real time      0.3493
  RMM-DIIS:  cpu time      1.1955: real time      1.2041
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774771E-02  (-0.1827243E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0237605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.179991434050E+04  energy without entropy=  -0.179991434050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3451: real time      0.3472
  RMM-DIIS:  cpu time      1.4410: real time      1.4511
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0549: real time      2.0685

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4404779E-03  (-0.4404435E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0238971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561  0.6561

  free energy =  -0.179991478098E+04  energy without entropy=  -0.179991478098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      0.9937: real time      1.0012
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5540: real time      1.5657

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.3385721E-04  (-0.4726069E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0238971 magnetization 

  free energy =  -0.179991481484E+04  energy without entropy=  -0.179991481484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6811: real time      0.6850
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91481484 eV

  energy  without entropy=    -1799.91481484  energy(sigma->0) =    -1799.91481484
 
 d Force = 0.1484843E+00[ 0.102E+00, 0.195E+00]  d Energy = 0.1487353E+00-0.251E-03
 d Force = 0.1509322E+01[ 0.123E+01, 0.179E+01]  d Ewald  = 0.1509166E+01 0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.571124    1.041855
  FORCE total and by dimension   18.045454    4.535576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.914815  see above
  kinetic energy EKIN   =        10.735953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.178861 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3397: real time      0.3757
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135892.54 KBytes
  max/ min on nodes  :       7003.91       4322.65

    ORTHCH:  cpu time      0.3379: real time      0.3404
     LOOP+:  cpu time     11.2331: real time     11.3446


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      4.0008: real time      4.0272
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1350: real time      4.1622

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1601571E+00  (-0.3137345E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0210731 magnetization 

  free energy =  -0.180007493805E+04  energy without entropy=  -0.180007493805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.1937: real time      1.2196
    ORTHCH:  cpu time      0.1552: real time      0.1560
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8265: real time      1.8561

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1900780E-02  (-0.1959277E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0224924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  0.6701

  free energy =  -0.180007683883E+04  energy without entropy=  -0.180007683883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.4099: real time      1.4199
    ORTHCH:  cpu time      0.1369: real time      0.1377
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0310: real time      2.0448

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4064831E-03  (-0.4032030E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0234318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483  0.6483

  free energy =  -0.180007724531E+04  energy without entropy=  -0.180007724531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0806
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.0292: real time      1.0364
    ORTHCH:  cpu time      0.1352: real time      0.1371
       DOS:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.5999: real time      1.6186

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3943976E-04  (-0.5260178E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0234318 magnetization 

  free energy =  -0.180007728475E+04  energy without entropy=  -0.180007728475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6774: real time      0.6816
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07728475 eV

  energy  without entropy=    -1800.07728475  energy(sigma->0) =    -1800.07728475
 
 d Force = 0.1621990E+00[ 0.115E+00, 0.209E+00]  d Energy = 0.1624699E+00-0.271E-03
 d Force = 0.1660681E+01[ 0.137E+01, 0.195E+01]  d Ewald  = 0.1660533E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.369332    1.039798
  FORCE total and by dimension   18.009833    4.451481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.077285  see above
  kinetic energy EKIN   =        10.897964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.179321 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3463: real time      0.3588
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135891.72 KBytes
  max/ min on nodes  :       7008.12       4321.81

    ORTHCH:  cpu time      0.3405: real time      0.3424
     LOOP+:  cpu time     11.3085: real time     11.4253


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9605: real time      3.9863
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0909: real time      4.1176

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1698773E+00  (-0.2880679E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0220517 magnetization 

  free energy =  -0.180024712257E+04  energy without entropy=  -0.180024712257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3510: real time      0.3534
  RMM-DIIS:  cpu time      1.1903: real time      1.1985
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1952671E-02  (-0.2038862E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0222215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.180024907524E+04  energy without entropy=  -0.180024907524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3489: real time      0.3517
  RMM-DIIS:  cpu time      1.4365: real time      1.4469
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0563: real time      2.0710

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4064006E-03  (-0.4059858E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0220577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.180024948164E+04  energy without entropy=  -0.180024948164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3479: real time      0.3499
  RMM-DIIS:  cpu time      1.0120: real time      1.0224
    ORTHCH:  cpu time      0.1232: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5546: real time      1.5856

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3108937E-04  (-0.5511972E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0220577 magnetization 

  free energy =  -0.180024951273E+04  energy without entropy=  -0.180024951273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7295: real time      0.7337
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24951273 eV

  energy  without entropy=    -1800.24951273  energy(sigma->0) =    -1800.24951273
 
 d Force = 0.1719481E+00[ 0.123E+00, 0.220E+00]  d Energy = 0.1722280E+00-0.280E-03
 d Force = 0.1758878E+01[ 0.146E+01, 0.205E+01]  d Ewald  = 0.1758762E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.071996    1.033144
  FORCE total and by dimension   17.894578    4.305374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.249513  see above
  kinetic energy EKIN   =        11.069574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.179939 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3300: real time      0.3887
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135899.09 KBytes
  max/ min on nodes  :       7010.52       4321.02

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2655: real time     11.4201


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8262: real time      3.8510
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9564: real time      3.9821

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1727367E+00  (-0.2333113E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0194889 magnetization 

  free energy =  -0.180042221837E+04  energy without entropy=  -0.180042221837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.1917: real time      1.2000
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8150: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2014722E-02  (-0.2106867E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0214008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5371
  0.5371

  free energy =  -0.180042423310E+04  energy without entropy=  -0.180042423309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.4117: real time      1.4219
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0318: real time      2.0457

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4566279E-03  (-0.4591998E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0226621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189  0.7189

  free energy =  -0.180042468972E+04  energy without entropy=  -0.180042468972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3464: real time      0.3485
  RMM-DIIS:  cpu time      1.0510: real time      1.0625
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6106: real time      1.6254

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3032106E-04  (-0.5843346E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0226621 magnetization 

  free energy =  -0.180042472004E+04  energy without entropy=  -0.180042472004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6876: real time      0.6919
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42472004 eV

  energy  without entropy=    -1800.42472004  energy(sigma->0) =    -1800.42472004
 
 d Force = 0.1748842E+00[ 0.124E+00, 0.226E+00]  d Energy = 0.1752073E+00-0.323E-03
 d Force = 0.1796658E+01[ 0.149E+01, 0.210E+01]  d Ewald  = 0.1796567E+01 0.911E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.1039


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.854051    1.022364
  FORCE total and by dimension   17.707868    4.092275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.424720  see above
  kinetic energy EKIN   =        11.243997
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.180723 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3389: real time      0.3714
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135898.57 KBytes
  max/ min on nodes  :       7012.12       4319.64

    ORTHCH:  cpu time      0.3374: real time      0.3394
     LOOP+:  cpu time     11.1310: real time     11.2667


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.0440: real time      4.0693
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1727: real time      4.1989

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1662741E+00  (-0.3582698E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0217642 magnetization 

  free energy =  -0.180059096379E+04  energy without entropy=  -0.180059096368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3490: real time      0.3510
  RMM-DIIS:  cpu time      1.1942: real time      1.2025
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8150: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2311499E-02  (-0.2398871E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0222459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5090
  0.5090

  free energy =  -0.180059327529E+04  energy without entropy=  -0.180059327518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3553
  RMM-DIIS:  cpu time      1.4068: real time      1.4170
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0278: real time      2.0435

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4543271E-03  (-0.4552959E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0222552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072  0.7072

  free energy =  -0.180059372962E+04  energy without entropy=  -0.180059372951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0650
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.0506: real time      1.0582
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6296

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3180077E-04  (-0.6434623E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0222552 magnetization 

  free energy =  -0.180059376142E+04  energy without entropy=  -0.180059376131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6843
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.59376142 eV

  energy  without entropy=    -1800.59376131  energy(sigma->0) =    -1800.59376137
 
 d Force = 0.1685388E+00[ 0.114E+00, 0.223E+00]  d Energy = 0.1690414E+00-0.503E-03
 d Force = 0.1769899E+01[ 0.146E+01, 0.208E+01]  d Ewald  = 0.1769828E+01 0.708E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.567838    1.008871
  FORCE total and by dimension   17.474161    3.804792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.593761  see above
  kinetic energy EKIN   =        11.412005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.181757 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.3814: real time      0.3938
    FEWALD:  cpu time      0.0236: real time      0.0237

 real space projection operators:
  total allocation   :     135908.65 KBytes
  max/ min on nodes  :       7016.05       4320.48

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     11.3998: real time     11.4928


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      3.7719: real time      3.7959
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9049: real time      3.9297

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1487190E+00  (-0.3765291E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0210096 magnetization 

  free energy =  -0.180074244865E+04  energy without entropy=  -0.180074244686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0834
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.1953: real time      1.2061
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0730: real time      0.0733
    MIXING:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.8544: real time      1.8689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2652802E-02  (-0.2705749E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0226540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4694
  0.4694

  free energy =  -0.180074510145E+04  energy without entropy=  -0.180074509968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0764
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3651: real time      0.3672
  RMM-DIIS:  cpu time      1.4077: real time      1.4183
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0591: real time      2.0732

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5194779E-03  (-0.5178691E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0238204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328  0.6328

  free energy =  -0.180074562093E+04  energy without entropy=  -0.180074561918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      1.0448: real time      1.0643
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6246

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.5075003E-04  (-0.7270984E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0238204 magnetization 

  free energy =  -0.180074567168E+04  energy without entropy=  -0.180074566996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6810: real time      0.6852
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.74567168 eV

  energy  without entropy=    -1800.74566996  energy(sigma->0) =    -1800.74567082
 
 d Force = 0.1513421E+00[ 0.938E-01, 0.209E+00]  d Energy = 0.1519103E+00-0.568E-03
 d Force = 0.1679497E+01[ 0.136E+01, 0.200E+01]  d Ewald  = 0.1679445E+01 0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.235384    0.994809
  FORCE total and by dimension   17.230592    3.458926
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.745672  see above
  kinetic energy EKIN   =        11.562820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.182851 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.3483: real time      0.3597
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135909.81 KBytes
  max/ min on nodes  :       7017.90       4319.60

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.1406: real time     11.2402


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.6889: real time      3.7131
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8205: real time      3.8456

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1203542E+00  (-0.4128941E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0243158 magnetization 

  free energy =  -0.180086597512E+04  energy without entropy=  -0.180086595569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.2680: real time      1.2792
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8876: real time      1.9025

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2906379E-02  (-0.2966018E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0248598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5047
  0.5047

  free energy =  -0.180086888150E+04  energy without entropy=  -0.180086886176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0209: real time      0.0210
    EDDIAG:  cpu time      0.3583: real time      0.3608
  RMM-DIIS:  cpu time      1.4080: real time      1.4177
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0466: real time      2.0603

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5341996E-03  (-0.5346447E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0251158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472  0.6472

  free energy =  -0.180086941570E+04  energy without entropy=  -0.180086939639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.0838: real time      1.1054
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6418: real time      1.6668

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.5080399E-04  (-0.7691414E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0251158 magnetization 

  free energy =  -0.180086946650E+04  energy without entropy=  -0.180086944775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6841
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.86946650 eV

  energy  without entropy=    -1800.86944775  energy(sigma->0) =    -1800.86945713
 
 d Force = 0.1231478E+00[ 0.623E-01, 0.184E+00]  d Energy = 0.1237948E+00-0.647E-03
 d Force = 0.1532321E+01[ 0.121E+01, 0.185E+01]  d Ewald  = 0.1532274E+01 0.470E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.862081    0.982814
  FORCE total and by dimension   17.022838    3.056832
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.869467  see above
  kinetic energy EKIN   =        11.685530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.183937 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   284.573
 mean temperature <T/S>/<1/S>  :   284.573

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.983
    WAVPRE:  cpu time      0.3529: real time      0.3690
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135902.84 KBytes
  max/ min on nodes  :       7018.47       4320.83

    ORTHCH:  cpu time      0.3372: real time      0.3392
     LOOP+:  cpu time     11.1217: real time     11.2294


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      6.2420: real time      6.2740
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      6.3732: real time      6.4059

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8194711E-01  (-0.3407792E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0257822 magnetization 

  free energy =  -0.180095136281E+04  energy without entropy=  -0.180095122292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1082: real time      0.1088
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3970: real time      0.3993
  RMM-DIIS:  cpu time      1.2110: real time      1.2222
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9264: real time      1.9413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2924923E-02  (-0.2977669E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0272242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  0.5343

  free energy =  -0.180095428773E+04  energy without entropy=  -0.180095415287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.4061: real time      1.4172
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0261: real time      2.0407

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5510697E-03  (-0.5586035E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0281757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389  0.6389

  free energy =  -0.180095483880E+04  energy without entropy=  -0.180095470636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4062: real time      0.4086
  RMM-DIIS:  cpu time      1.0597: real time      1.0738
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6773: real time      1.6950

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.4913239E-04  (-0.6956994E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0281757 magnetization 

  free energy =  -0.180095488794E+04  energy without entropy=  -0.180095475605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6843
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95488794 eV

  energy  without entropy=    -1800.95475605  energy(sigma->0) =    -1800.95482199
 
 d Force = 0.8480304E-01[ 0.206E-01, 0.149E+00]  d Energy = 0.8542143E-01-0.618E-03
 d Force = 0.1341035E+01[ 0.102E+01, 0.166E+01]  d Ewald  = 0.1340977E+01 0.585E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0859


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.468225    0.975436
  FORCE total and by dimension   16.895039    3.117193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.954888  see above
  kinetic energy EKIN   =        11.770059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.184828 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.7218: real time      0.7563
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135902.56 KBytes
  max/ min on nodes  :       7018.45       4318.66

    ORTHCH:  cpu time      0.3369: real time      0.3388
     LOOP+:  cpu time     14.0961: real time     14.2308


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0580
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8315: real time      3.8558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9598: real time      3.9851

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3557946E-01  (-0.3737707E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0314222 magnetization 

  free energy =  -0.180099041826E+04  energy without entropy=  -0.180098979765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.1914: real time      1.1995
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3053263E-02  (-0.3112865E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0315458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5738
  0.5738

  free energy =  -0.180099347152E+04  energy without entropy=  -0.180099288853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3458: real time      0.3478
  RMM-DIIS:  cpu time      1.4004: real time      1.4102
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0161: real time      2.0294

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5087365E-03  (-0.5231967E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0315702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956  0.6956

  free energy =  -0.180099398026E+04  energy without entropy=  -0.180099340714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0104: real time      0.0104
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.0868: real time      1.1021
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6497: real time      1.6683

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.5207980E-04  (-0.7694268E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0315702 magnetization 

  free energy =  -0.180099403234E+04  energy without entropy=  -0.180099346119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0386
    FORNL :  cpu time      0.7456: real time      0.7497
    FORCOR:  cpu time      0.1178: real time      0.1182
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99403234 eV

  energy  without entropy=    -1800.99346119  energy(sigma->0) =    -1800.99374676
 
 d Force = 0.3848171E-01[-0.282E-01, 0.105E+00]  d Energy = 0.3914440E-01-0.663E-03
 d Force = 0.1123409E+01[ 0.807E+00, 0.144E+01]  d Ewald  = 0.1123344E+01 0.651E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.756746    0.975030
  FORCE total and by dimension   16.888018    3.718653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.994032  see above
  kinetic energy EKIN   =        11.808497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185536 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3376: real time      0.3788
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135906.00 KBytes
  max/ min on nodes  :       7018.20       4317.66

    ORTHCH:  cpu time      0.3413: real time      0.3432
     LOOP+:  cpu time     11.2313: real time     11.3533


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8670: real time      3.8918
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9964: real time      4.0220

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1467004E-01  (-0.2975189E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0359438 magnetization 

  free energy =  -0.180097931022E+04  energy without entropy=  -0.180097768267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      1.1966: real time      1.2046
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8205: real time      1.8324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2959580E-02  (-0.3018761E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0363695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.180098226980E+04  energy without entropy=  -0.180098077480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3448: real time      0.3469
  RMM-DIIS:  cpu time      1.4018: real time      1.4121
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0175: real time      2.0314

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4453297E-03  (-0.4618184E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0368921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  0.7468  0.7468

  free energy =  -0.180098271513E+04  energy without entropy=  -0.180098122366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.0334: real time      1.0467
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5935: real time      1.6101

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.5168209E-04  (-0.6924179E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0368921 magnetization 

  free energy =  -0.180098276681E+04  energy without entropy=  -0.180098127005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7793: real time      0.7838
    FORCOR:  cpu time      0.1146: real time      0.1154
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98276681 eV

  energy  without entropy=    -1800.98127005  energy(sigma->0) =    -1800.98201843
 
 d Force =-0.1190822E-01[-0.799E-01, 0.560E-01]  d Energy =-0.1126553E-01-0.643E-03
 d Force = 0.9013790E+00[ 0.594E+00, 0.121E+01]  d Ewald  = 0.9013022E+00 0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.469182    0.983618
  FORCE total and by dimension   17.036759    4.435099
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.982767  see above
  kinetic energy EKIN   =        11.796823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185944 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.3466: real time      0.3579
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135911.85 KBytes
  max/ min on nodes  :       7020.23       4316.36

    ORTHCH:  cpu time      0.3837: real time      0.3858
     LOOP+:  cpu time     11.3115: real time     11.4060


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.6633: real time      3.6873
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.7918: real time      3.8167

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.6515119E-01  (-0.2370959E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0427905 magnetization 

  free energy =  -0.180091756394E+04  energy without entropy=  -0.180091497682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.1931: real time      1.2015
    ORTHCH:  cpu time      0.1369: real time      0.1376
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3090605E-02  (-0.3155989E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0431868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.180092065455E+04  energy without entropy=  -0.180091787536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0966
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3450: real time      0.3471
  RMM-DIIS:  cpu time      1.4672: real time      1.4772
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1184: real time      2.1320

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4664036E-03  (-0.4866693E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0428427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589  0.6589

  free energy =  -0.180092112095E+04  energy without entropy=  -0.180091842755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.0346: real time      1.0488
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.5943: real time      1.6119

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.5265492E-04  (-0.6940032E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0428427 magnetization 

  free energy =  -0.180092117361E+04  energy without entropy=  -0.180091847822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6827: real time      0.6867
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92117361 eV

  energy  without entropy=    -1800.91847822  energy(sigma->0) =    -1800.91982591
 
 d Force =-0.6215672E-01[-0.131E+00, 0.624E-02]  d Energy =-0.6159320E-01-0.564E-03
 d Force = 0.6984311E+00[ 0.404E+00, 0.993E+00]  d Ewald  = 0.6983633E+00 0.678E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     5.286513    1.001895
  FORCE total and by dimension   17.353326    5.256217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.921174  see above
  kinetic energy EKIN   =        11.735210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185964 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.005
    WAVPRE:  cpu time      0.3362: real time      0.3817
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135902.72 KBytes
  max/ min on nodes  :       7020.26       4316.80

    ORTHCH:  cpu time      0.3427: real time      0.3447
     LOOP+:  cpu time     11.0339: real time     11.1841


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.7218: real time      3.7465
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8513: real time      3.8768

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1104886E+00  (-0.3078689E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0488328 magnetization 

  free energy =  -0.180081063232E+04  energy without entropy=  -0.180080713843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0614
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.2264: real time      1.2352
    ORTHCH:  cpu time      0.1396: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8465: real time      1.8602

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3193465E-02  (-0.3228296E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0500138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  0.5095

  free energy =  -0.180081382579E+04  energy without entropy=  -0.180080996867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1091: real time      0.1097
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3632: real time      0.3654
  RMM-DIIS:  cpu time      1.4024: real time      1.4127
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0863: real time      2.1004

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4782959E-03  (-0.5042714E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0497606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4830
  0.4830  0.4830

  free energy =  -0.180081430408E+04  energy without entropy=  -0.180081057254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.0497: real time      1.0625
    ORTHCH:  cpu time      0.1875: real time      0.1899
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6771

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.6092651E-04  (-0.7114205E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0497606 magnetization 

  free energy =  -0.180081436501E+04  energy without entropy=  -0.180081058650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.6933: real time      0.6976
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81436501 eV

  energy  without entropy=    -1800.81058650  energy(sigma->0) =    -1800.81247576
 
 d Force =-0.1074513E+00[-0.175E+00,-0.401E-01]  d Energy =-0.1068086E+00-0.643E-03
 d Force = 0.5376366E+00[ 0.260E+00, 0.816E+00]  d Ewald  = 0.5375735E+00 0.631E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.199330    1.030014
  FORCE total and by dimension   17.840368    6.172446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.814365  see above
  kinetic energy EKIN   =        11.628624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185741 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.3329: real time      0.3848
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135904.55 KBytes
  max/ min on nodes  :       7021.98       4317.54

    ORTHCH:  cpu time      0.3399: real time      0.3417
     LOOP+:  cpu time     11.1617: real time     11.2968


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.5806: real time      3.6040
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7107: real time      3.7349

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1452984E+00  (-0.3764589E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0569232 magnetization 

  free energy =  -0.180066900571E+04  energy without entropy=  -0.180066491178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0631
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3473: real time      0.3493
  RMM-DIIS:  cpu time      1.1946: real time      1.2029
    ORTHCH:  cpu time      0.1402: real time      0.1411
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3274953E-02  (-0.3321058E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0579998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3251
  0.3251

  free energy =  -0.180067228066E+04  energy without entropy=  -0.180066745427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.4374: real time      1.4473
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0596: real time      2.0732

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4922465E-03  (-0.5250052E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0567398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3497
  0.3497  0.3497

  free energy =  -0.180067277291E+04  energy without entropy=  -0.180066819498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0881
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.0582: real time      1.0661
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6456: real time      1.6569

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.6357676E-04  (-0.7537376E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0567398 magnetization 

  free energy =  -0.180067283649E+04  energy without entropy=  -0.180066818886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6806: real time      0.6847
    FORCOR:  cpu time      0.1017: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67283649 eV

  energy  without entropy=    -1800.66818886  energy(sigma->0) =    -1800.67051267
 
 d Force =-0.1421691E+00[-0.207E+00,-0.774E-01]  d Energy =-0.1415285E+00-0.641E-03
 d Force = 0.4383898E+00[ 0.180E+00, 0.697E+00]  d Ewald  = 0.4383333E+00 0.566E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.175419    1.066621
  FORCE total and by dimension   18.474422    7.151517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.672836  see above
  kinetic energy EKIN   =        11.487620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185216 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.021
    WAVPRE:  cpu time      0.3354: real time      0.3773
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135914.14 KBytes
  max/ min on nodes  :       7023.25       4318.79

    ORTHCH:  cpu time      0.3423: real time      0.3442
     LOOP+:  cpu time     10.9405: real time     11.0669


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0861
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.5730: real time      3.5961
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7313: real time      3.7574

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.1640647E+00  (-0.3986552E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0643525 magnetization 

  free energy =  -0.180050870825E+04  energy without entropy=  -0.180050361124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1897: real time      1.2006
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3096420E-02  (-0.3148919E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0622806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0519
  0.0519

  free energy =  -0.180051180467E+04  energy without entropy=  -0.180050749025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.3828: real time      1.3931
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0023: real time      2.0162

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.4682368E-03  (-0.4875257E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0622478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2517
  0.2517  0.2517

  free energy =  -0.180051227290E+04  energy without entropy=  -0.180050788120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.0665: real time      1.0863
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6492

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.5422776E-04  (-0.7479688E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0622478 magnetization 

  free energy =  -0.180051232713E+04  energy without entropy=  -0.180050791775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6799: real time      0.6842
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51232713 eV

  energy  without entropy=    -1800.50791775  energy(sigma->0) =    -1800.51012244
 
 d Force =-0.1610064E+00[-0.222E+00,-0.100E+00]  d Energy =-0.1605094E+00-0.497E-03
 d Force = 0.4146873E+00[ 0.176E+00, 0.653E+00]  d Ewald  = 0.4146258E+00 0.615E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.156081    1.108626
  FORCE total and by dimension   19.201963    8.134565
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.512327  see above
  kinetic energy EKIN   =        11.328008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.184319 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.027
    WAVPRE:  cpu time      0.3492: real time      0.3603
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135909.48 KBytes
  max/ min on nodes  :       7025.09       4318.48

    ORTHCH:  cpu time      0.3404: real time      0.3424
     LOOP+:  cpu time     10.8922: real time     10.9962


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.7611: real time      3.7851
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8921: real time      3.9169

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1620188E+00  (-0.3065262E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0668641 magnetization 

  free energy =  -0.180035025407E+04  energy without entropy=  -0.180034700507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.1903: real time      1.1988
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0044: real time      0.0045
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8219

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2964129E-02  (-0.3156450E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0805014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2081
  0.2081

  free energy =  -0.180035321820E+04  energy without entropy=  -0.180034477672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.4078: real time      0.4115
  RMM-DIIS:  cpu time      1.4454: real time      1.4558
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1236: real time      2.1392

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.7472204E-04  (-0.5230406E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0719638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5057
  0.3340  0.6775

  free energy =  -0.180035329292E+04  energy without entropy=  -0.180034785932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.0773: real time      1.0916
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6972: real time      1.7151

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.1395626E-03  (-0.8597520E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0708686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0462
  1.3919  1.3919  0.3547

  free energy =  -0.180035343248E+04  energy without entropy=  -0.180034829322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3521: real time      0.3542
  RMM-DIIS:  cpu time      1.1231: real time      1.1311
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7469: real time      1.7585

 eigenvalue-minimisations  :  1402
 total energy-change (2. order) : 0.1536174E-03  (-0.6557521E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0716170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1456
  2.5229  0.3621  0.9871  0.7104

  free energy =  -0.180035327887E+04  energy without entropy=  -0.180034803608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3537: real time      0.3560
  RMM-DIIS:  cpu time      0.8506: real time      0.8567
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4154: real time      1.4250

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.7758186E-05  (-0.3115707E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0716170 magnetization 

  free energy =  -0.180035328663E+04  energy without entropy=  -0.180034831922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6816: real time      0.6858
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35328663 eV

  energy  without entropy=    -1800.34831922  energy(sigma->0) =    -1800.35080292
 
 d Force =-0.1592689E+00[-0.215E+00,-0.104E+00]  d Energy =-0.1590405E+00-0.228E-03
 d Force = 0.4724575E+00[ 0.254E+00, 0.691E+00]  d Ewald  = 0.4724045E+00 0.529E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.071364    1.150897
  FORCE total and by dimension   19.934129    9.051317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.353287  see above
  kinetic energy EKIN   =        11.170202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.183085 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.029
    WAVPRE:  cpu time      0.3519: real time      0.3918
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135921.42 KBytes
  max/ min on nodes  :       7023.68       4318.96

    ORTHCH:  cpu time      0.3399: real time      0.3419
     LOOP+:  cpu time     14.4111: real time     14.5550


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.6556: real time      3.6791
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7864: real time      3.8108

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1365540E+00  (-0.3549922E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0857890 magnetization 

  free energy =  -0.180021672484E+04  energy without entropy=  -0.180020996708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.1932: real time      1.2019
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8113: real time      1.8239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1776670E-02  (-0.3438283E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0711960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2638
  1.2638

  free energy =  -0.180021850151E+04  energy without entropy=  -0.180021625073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3505: real time      0.3526
  RMM-DIIS:  cpu time      1.3350: real time      1.3445
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9557: real time      1.9687

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1006903E-02  (-0.7821479E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0936329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9903
  1.5879  0.3926

  free energy =  -0.180021950841E+04  energy without entropy=  -0.180020917238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3844: real time      0.3867
  RMM-DIIS:  cpu time      1.7892: real time      1.8069
    ORTHCH:  cpu time      0.1398: real time      0.1403
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.4686: real time      2.4899

 eigenvalue-minimisations  :  1549
 total energy-change (2. order) : 0.8276277E-03  (-0.2075936E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0739169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1894
  2.1787  1.0427  0.3467

  free energy =  -0.180021868079E+04  energy without entropy=  -0.180021520406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.0106: real time      1.0180
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5663: real time      1.5770

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) : 0.2065911E-04  (-0.5371607E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0739169 magnetization 

  free energy =  -0.180021866013E+04  energy without entropy=  -0.180021416997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6846: real time      0.6887
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21866013 eV

  energy  without entropy=    -1800.21416997  energy(sigma->0) =    -1800.21641505
 
 d Force =-0.1346191E+00[-0.184E+00,-0.851E-01]  d Energy =-0.1346265E+00 0.741E-05
 d Force = 0.6077749E+00[ 0.405E+00, 0.810E+00]  d Ewald  = 0.6077376E+00 0.373E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0878


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.832239    1.187638
  FORCE total and by dimension   20.570493    9.812959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.218660  see above
  kinetic energy EKIN   =        11.036920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.181740 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.027
    WAVPRE:  cpu time      0.3322: real time      0.3800
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135928.11 KBytes
  max/ min on nodes  :       7025.45       4319.59

    ORTHCH:  cpu time      0.3384: real time      0.3402
     LOOP+:  cpu time     13.2974: real time     13.4484


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.6178: real time      3.6437
       DOS:  cpu time      0.0156: real time      0.0157
    CHARGE:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7674: real time      3.7943

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.9119681E-01  (-0.2731838E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0810890 magnetization 

  free energy =  -0.180012748397E+04  energy without entropy=  -0.180012367144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0629
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.2830: real time      1.2925
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9059: real time      1.9200

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090971E-02  (-0.2236739E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0861544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1755
  0.1755

  free energy =  -0.180012957494E+04  energy without entropy=  -0.180012382415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.4050: real time      1.4147
    ORTHCH:  cpu time      0.1381: real time      0.1389
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0258: real time      2.0392

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3357938E-03  (-0.4306152E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0832713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1793
  0.2437  0.1149

  free energy =  -0.180012991074E+04  energy without entropy=  -0.180012502516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4030: real time      0.4111
  RMM-DIIS:  cpu time      0.9814: real time      0.9895
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6144

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.7034797E-04  (-0.5649336E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0832713 magnetization 

  free energy =  -0.180012998108E+04  energy without entropy=  -0.180012517446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6833
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12998108 eV

  energy  without entropy=    -1800.12517446  energy(sigma->0) =    -1800.12757777
 
 d Force =-0.8891162E-01[-0.134E+00,-0.439E-01]  d Energy =-0.8867904E-01-0.233E-03
 d Force = 0.8056301E+00[ 0.613E+00, 0.998E+00]  d Ewald  = 0.8056364E+00-0.637E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.349762    1.212865
  FORCE total and by dimension   21.007439   10.330779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.129981  see above
  kinetic energy EKIN   =        10.948994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.180987 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.802
 mean temperature <T/S>/<1/S>  :   296.802

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.019
    WAVPRE:  cpu time      0.3488: real time      0.3927
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135931.39 KBytes
  max/ min on nodes  :       7026.93       4320.18

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.0174: real time     11.1448


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.5917: real time      3.6160
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.7228: real time      3.7481

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2896927E-01  (-0.2985670E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0890454 magnetization 

  free energy =  -0.180010094146E+04  energy without entropy=  -0.180009566266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0625
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.2891: real time      1.3040
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9063: real time      1.9273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624485E-02  (-0.1879122E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0845042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.180010256595E+04  energy without entropy=  -0.180009881959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3534: real time      0.3556
  RMM-DIIS:  cpu time      1.4575: real time      1.4676
    ORTHCH:  cpu time      0.1348: real time      0.1354
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0821: real time      2.0958

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3040969E-03  (-0.3795990E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0894600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8890
  1.0785  0.6994

  free energy =  -0.180010287005E+04  energy without entropy=  -0.180009767497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0941
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.0045: real time      1.0160
    ORTHCH:  cpu time      0.1362: real time      0.1367
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5976: real time      1.6124

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4435263E-04  (-0.5909714E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0894600 magnetization 

  free energy =  -0.180010291440E+04  energy without entropy=  -0.180009869068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7140: real time      0.7181
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10291440 eV

  energy  without entropy=    -1800.09869068  energy(sigma->0) =    -1800.10080254
 
 d Force =-0.2714900E-01[-0.685E-01, 0.142E-01]  d Energy =-0.2706669E-01-0.823E-04
 d Force = 0.1041524E+01[ 0.852E+00, 0.123E+01]  d Ewald  = 0.1041588E+01-0.641E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.1044


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.561714    1.220475
  FORCE total and by dimension   21.139244   10.543209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.102914  see above
  kinetic energy EKIN   =        10.922194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.180720 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3388: real time      0.3733
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135931.05 KBytes
  max/ min on nodes  :       7025.41       4320.92

    ORTHCH:  cpu time      0.3409: real time      0.3428
     LOOP+:  cpu time     11.0550: real time     11.2076


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.6086: real time      3.6341
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.7375: real time      3.7639

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.3899743E-01  (-0.2506314E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0932988 magnetization 

  free energy =  -0.180014186748E+04  energy without entropy=  -0.180013701850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.1903: real time      1.2004
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8105: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784570E-02  (-0.2481683E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0944115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1103
  1.1103

  free energy =  -0.180014365205E+04  energy without entropy=  -0.180013823216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3463: real time      0.3486
  RMM-DIIS:  cpu time      1.3491: real time      1.3588
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9661: real time      1.9795

 eigenvalue-minimisations  :  1705
 total energy-change (2. order) :-0.3673710E-03  (-0.3937517E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0889433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9404
  1.2021  0.6787

  free energy =  -0.180014401942E+04  energy without entropy=  -0.180013993962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.0830: real time      1.1009
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6457: real time      1.6669

 eigenvalue-minimisations  :  1345
 total energy-change (2. order) :-0.1108462E-04  (-0.7963215E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0889433 magnetization 

  free energy =  -0.180014403050E+04  energy without entropy=  -0.180013878042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0567
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.6781: real time      0.6823
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.14403050 eV

  energy  without entropy=    -1800.13878042  energy(sigma->0) =    -1800.14140546
 
 d Force = 0.4111647E-01[-0.146E-03, 0.824E-01]  d Energy = 0.4111610E-01 0.366E-06
 d Force = 0.1279418E+01[ 0.108E+01, 0.147E+01]  d Ewald  = 0.1279553E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.436963    1.209345
  FORCE total and by dimension   20.946466   10.419828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.144031  see above
  kinetic energy EKIN   =        10.962983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.181048 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3478: real time      0.3626
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135921.63 KBytes
  max/ min on nodes  :       7027.41       4323.46

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     10.8780: real time     10.9802


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8161: real time      3.8406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9440: real time      3.9695

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1029425E+00  (-0.2023298E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0920272 magnetization 

  free energy =  -0.180024696188E+04  energy without entropy=  -0.180024263999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.2501: real time      1.2641
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8691: real time      1.8868

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1322033E-02  (-0.1507902E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0965056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467

  free energy =  -0.180024828391E+04  energy without entropy=  -0.180024303901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.4225: real time      1.4328
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0403: real time      2.0542

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3145444E-03  (-0.3373941E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0941022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166  0.6166

  free energy =  -0.180024859846E+04  energy without entropy=  -0.180024402931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      0.9365: real time      0.9550
    ORTHCH:  cpu time      0.1400: real time      0.1405
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5004: real time      1.5223

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.3133984E-04  (-0.4330089E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0941022 magnetization 

  free energy =  -0.180024862980E+04  energy without entropy=  -0.180024360810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6789: real time      0.6830
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24862980 eV

  energy  without entropy=    -1800.24360810  energy(sigma->0) =    -1800.24611895
 
 d Force = 0.1045818E+00[ 0.610E-01, 0.148E+00]  d Energy = 0.1045993E+00-0.175E-04
 d Force = 0.1484760E+01[ 0.128E+01, 0.169E+01]  d Ewald  = 0.1484930E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.972648    1.179812
  FORCE total and by dimension   20.434945    9.957946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.248630  see above
  kinetic energy EKIN   =        11.066602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.182028 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.3472: real time      0.3584
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135923.23 KBytes
  max/ min on nodes  :       7027.22       4324.01

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.0732: real time     11.1752


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      4.0122: real time      4.0379
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1461: real time      4.1727

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1514132E+00  (-0.2074327E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0965974 magnetization 

  free energy =  -0.180040001163E+04  energy without entropy=  -0.180039513104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0637
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.1941: real time      1.2030
    ORTHCH:  cpu time      0.1403: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8310

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1525969E-02  (-0.1587281E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0959217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294

  free energy =  -0.180040153760E+04  energy without entropy=  -0.180039685934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.4206: real time      1.4307
    ORTHCH:  cpu time      0.1411: real time      0.1417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0395: real time      2.0531

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3019151E-03  (-0.3282374E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0960656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8292
  0.8292  0.8292

  free energy =  -0.180040183951E+04  energy without entropy=  -0.180039716025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.0043: real time      1.0116
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5679: real time      1.5785

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.1291031E-05  (-0.4554879E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0960656 magnetization 

  free energy =  -0.180040184080E+04  energy without entropy=  -0.180039728494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0725: real time      0.0728
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6833
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40184080 eV

  energy  without entropy=    -1800.39728494  energy(sigma->0) =    -1800.39956287
 
 d Force = 0.1531536E+00[ 0.105E+00, 0.202E+00]  d Energy = 0.1532110E+00-0.574E-04
 d Force = 0.1623624E+01[ 0.139E+01, 0.185E+01]  d Ewald  = 0.1623794E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.231067    1.136686
  FORCE total and by dimension   19.687978    9.219527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.401841  see above
  kinetic energy EKIN   =        11.218354
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.183487 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.964
    WAVPRE:  cpu time      0.3451: real time      0.3617
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135923.76 KBytes
  max/ min on nodes  :       7026.45       4325.32

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     11.3004: real time     11.3971


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8229: real time      3.8470
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9525: real time      3.9774

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1783062E+00  (-0.2231412E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0974885 magnetization 

  free energy =  -0.180058014571E+04  energy without entropy=  -0.180057516535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.1913: real time      1.2028
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8388: real time      1.8538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1372884E-02  (-0.1568448E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0951667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  0.7558

  free energy =  -0.180058151860E+04  energy without entropy=  -0.180057769823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3510: real time      0.3540
  RMM-DIIS:  cpu time      1.4102: real time      1.4202
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0803: real time      0.0806
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0542: real time      2.0687

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2897854E-03  (-0.3287314E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1002653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6996  0.5191

  free energy =  -0.180058180838E+04  energy without entropy=  -0.180057693976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0885
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.4148: real time      0.4176
  RMM-DIIS:  cpu time      1.0477: real time      1.0558
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.6849: real time      1.7151

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1949523E-04  (-0.4689309E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1002653 magnetization 

  free energy =  -0.180058182788E+04  energy without entropy=  -0.180057749773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6791: real time      0.6830
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58182788 eV

  energy  without entropy=    -1800.57749773  energy(sigma->0) =    -1800.57966280
 
 d Force = 0.1800275E+00[ 0.126E+00, 0.234E+00]  d Energy = 0.1799871E+00 0.404E-04
 d Force = 0.1673254E+01[ 0.142E+01, 0.193E+01]  d Ewald  = 0.1673362E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.284053    1.086156
  FORCE total and by dimension   18.812778    8.275821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.581828  see above
  kinetic energy EKIN   =        11.396797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.185031 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.957
    WAVPRE:  cpu time      0.3483: real time      0.3604
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135922.20 KBytes
  max/ min on nodes  :       7024.74       4327.38

    ORTHCH:  cpu time      0.3414: real time      0.3432
     LOOP+:  cpu time     11.2500: real time     11.3589


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8860: real time      3.9156
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0137: real time      4.0443

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1809869E+00  (-0.1973751E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0959437 magnetization 

  free energy =  -0.180076279524E+04  energy without entropy=  -0.180075911263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.1950: real time      1.2030
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8260

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1796923E-02  (-0.1840791E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1007931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5143
  0.5143

  free energy =  -0.180076459217E+04  energy without entropy=  -0.180075974805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4063: real time      1.4189
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0257: real time      2.0420

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.2986270E-03  (-0.3573348E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0971464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3751
  0.3751  0.3751

  free energy =  -0.180076489079E+04  energy without entropy=  -0.180076088516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0629
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3434: real time      0.3456
  RMM-DIIS:  cpu time      0.9962: real time      1.0078
    ORTHCH:  cpu time      0.1416: real time      0.1424
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5534: real time      1.5708

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3029564E-04  (-0.4750507E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0971464 magnetization 

  free energy =  -0.180076492109E+04  energy without entropy=  -0.180076077860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7305: real time      0.7348
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76492109 eV

  energy  without entropy=    -1800.76077860  energy(sigma->0) =    -1800.76284984
 
 d Force = 0.1831855E+00[ 0.124E+00, 0.243E+00]  d Energy = 0.1830932E+00 0.923E-04
 d Force = 0.1623565E+01[ 0.135E+01, 0.190E+01]  d Ewald  = 0.1623568E+01-0.355E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.220900    1.035580
  FORCE total and by dimension   17.936764    7.214482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.764921  see above
  kinetic energy EKIN   =        11.578481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186440 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.947 BETA=-0.955
    WAVPRE:  cpu time      0.3504: real time      0.3610
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135924.80 KBytes
  max/ min on nodes  :       7022.82       4327.93

    ORTHCH:  cpu time      0.3361: real time      0.3381
     LOOP+:  cpu time     11.1742: real time     11.2727


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8565: real time      3.8815
       DOS:  cpu time      0.0080: real time      0.0080
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9909: real time      4.0169

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1627008E+00  (-0.2706023E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0951218 magnetization 

  free energy =  -0.180092759164E+04  energy without entropy=  -0.180092374785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.0959
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      1.2469: real time      1.2554
    ORTHCH:  cpu time      0.1419: real time      0.1426
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9061: real time      1.9185

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861851E-02  (-0.1956283E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0980021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5269
  0.5269

  free energy =  -0.180092945349E+04  energy without entropy=  -0.180092565928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3533: real time      0.3554
  RMM-DIIS:  cpu time      1.4031: real time      1.4130
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0269: real time      2.0404

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3625921E-03  (-0.3739442E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0997591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787  0.7787

  free energy =  -0.180092981608E+04  energy without entropy=  -0.180092598032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.0152: real time      1.0226
    ORTHCH:  cpu time      0.1404: real time      0.1457
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5788: real time      1.5943

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2742248E-04  (-0.5724587E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0997591 magnetization 

  free energy =  -0.180092984350E+04  energy without entropy=  -0.180092610811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6813: real time      0.6854
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92984350 eV

  energy  without entropy=    -1800.92610811  energy(sigma->0) =    -1800.92797581
 
 d Force = 0.1650353E+00[ 0.102E+00, 0.228E+00]  d Energy = 0.1649224E+00 0.113E-03
 d Force = 0.1479135E+01[ 0.118E+01, 0.178E+01]  d Ewald  = 0.1479018E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     6.131788    0.991195
  FORCE total and by dimension   17.168005    6.124195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.929844  see above
  kinetic energy EKIN   =        11.742275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187569 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.960
    WAVPRE:  cpu time      0.3352: real time      0.3743
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135922.71 KBytes
  max/ min on nodes  :       7022.41       4332.44

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.2108: real time     11.3434


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7937: real time      3.8186
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0844: real time      0.0846
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9516: real time      3.9774

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1283894E+00  (-0.2690014E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0993809 magnetization 

  free energy =  -0.180105820550E+04  energy without entropy=  -0.180105449452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3509: real time      0.3535
  RMM-DIIS:  cpu time      1.2722: real time      1.2814
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8939: real time      1.9072

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2044529E-02  (-0.2320451E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0982211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.180106025003E+04  energy without entropy=  -0.180105677143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.4078: real time      1.4180
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0305: real time      2.0442

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4362030E-03  (-0.4556168E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0987864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  0.7484  0.7484

  free energy =  -0.180106068623E+04  energy without entropy=  -0.180105708099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4315: real time      0.4342
  RMM-DIIS:  cpu time      1.0651: real time      1.0792
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7103: real time      1.7281

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.1651314E-04  (-0.6123108E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0987864 magnetization 

  free energy =  -0.180106070274E+04  energy without entropy=  -0.180105732658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0585
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6805: real time      0.6845
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.06070274 eV

  energy  without entropy=    -1801.05732658  energy(sigma->0) =    -1801.05901466
 
 d Force = 0.1310121E+00[ 0.656E-01, 0.196E+00]  d Energy = 0.1308592E+00 0.153E-03
 d Force = 0.1252571E+01[ 0.935E+00, 0.157E+01]  d Ewald  = 0.1252344E+01 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0872


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.075777    0.957000
  FORCE total and by dimension   16.575726    5.062050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.060703  see above
  kinetic energy EKIN   =        11.872395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188308 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.968
    WAVPRE:  cpu time      0.3385: real time      0.3716
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135919.10 KBytes
  max/ min on nodes  :       7019.84       4335.43

    ORTHCH:  cpu time      0.3386: real time      0.3405
     LOOP+:  cpu time     11.2984: real time     11.4225


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8458: real time      3.8712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9741: real time      4.0004

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8457508E-01  (-0.2768073E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0946972 magnetization 

  free energy =  -0.180114526131E+04  energy without entropy=  -0.180114216785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.2662: real time      1.2747
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8900: real time      1.9022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1998053E-02  (-0.2085131E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0998844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.180114725936E+04  energy without entropy=  -0.180114375076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0701
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4068: real time      0.4092
  RMM-DIIS:  cpu time      1.4182: real time      1.4284
    ORTHCH:  cpu time      0.1361: real time      0.1367
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1045: real time      2.1185

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3952953E-03  (-0.4111859E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0993899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  0.5475  0.5475

  free energy =  -0.180114765466E+04  energy without entropy=  -0.180114454307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0631
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.0134: real time      1.0215
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5754: real time      1.5896

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4053536E-04  (-0.5590595E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0993899 magnetization 

  free energy =  -0.180114769519E+04  energy without entropy=  -0.180114438218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6840: real time      0.6882
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.14769519 eV

  energy  without entropy=    -1801.14438218  energy(sigma->0) =    -1801.14603869
 
 d Force = 0.8725937E-01[ 0.213E-01, 0.153E+00]  d Energy = 0.8699245E-01 0.267E-03
 d Force = 0.9641266E+00[ 0.634E+00, 0.129E+01]  d Ewald  = 0.9638225E+00 0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.102932    0.934334
  FORCE total and by dimension   16.183135    4.076045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.147695  see above
  kinetic energy EKIN   =        11.959111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188585 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.978
    WAVPRE:  cpu time      0.3495: real time      0.3603
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.60 KBytes
  max/ min on nodes  :       7019.58       4337.12

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.2709: real time     11.3604


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.0198: real time      4.0454
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1526: real time      4.1791

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3722634E-01  (-0.2438113E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1015481 magnetization 

  free energy =  -0.180118488100E+04  energy without entropy=  -0.180118184815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.1983: real time      1.2066
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8168: real time      1.8287

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1931944E-02  (-0.2080201E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0992673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.180118681294E+04  energy without entropy=  -0.180118388586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.4088: real time      1.4192
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0299: real time      2.0439

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3628957E-03  (-0.3830050E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0990309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000  0.6000

  free energy =  -0.180118717584E+04  energy without entropy=  -0.180118413729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3514: real time      0.3535
  RMM-DIIS:  cpu time      1.0271: real time      1.0411
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6353

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2727093E-04  (-0.5441462E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0990309 magnetization 

  free energy =  -0.180118720311E+04  energy without entropy=  -0.180118427532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6801: real time      0.6842
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.18720311 eV

  energy  without entropy=    -1801.18427532  energy(sigma->0) =    -1801.18573922
 
 d Force = 0.3968383E-01[-0.252E-01, 0.105E+00]  d Energy = 0.3950792E-01 0.176E-03
 d Force = 0.6370307E+00[ 0.300E+00, 0.974E+00]  d Ewald  = 0.6366945E+00 0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0896


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237862    0.923249
  FORCE total and by dimension   15.991149    3.186847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.187203  see above
  kinetic energy EKIN   =        11.998571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188632 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.820
 mean temperature <T/S>/<1/S>  :   296.820

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.989
    WAVPRE:  cpu time      0.3470: real time      0.3882
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135920.40 KBytes
  max/ min on nodes  :       7019.91       4338.53

    ORTHCH:  cpu time      0.3715: real time      0.3735
     LOOP+:  cpu time     11.3664: real time     11.5013


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      4.0476: real time      4.0778
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1845: real time      4.2157

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.8711881E-02  (-0.2586213E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0955581 magnetization 

  free energy =  -0.180117846396E+04  energy without entropy=  -0.180117569605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.1951: real time      1.2033
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8159: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778685E-02  (-0.1983703E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0994128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.180118024264E+04  energy without entropy=  -0.180117738978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3518: real time      0.3542
  RMM-DIIS:  cpu time      1.4174: real time      1.4276
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0394: real time      2.0534

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3656740E-03  (-0.3789874E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1002934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  0.7731  0.7731

  free energy =  -0.180118060832E+04  energy without entropy=  -0.180117791155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      0.9922: real time      1.0062
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5554: real time      1.5727

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2295732E-04  (-0.5154248E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1002934 magnetization 

  free energy =  -0.180118063127E+04  energy without entropy=  -0.180117777167E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6809: real time      0.6849
    FORCOR:  cpu time      0.1032: real time      0.1035
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.18063127 eV

  energy  without entropy=    -1801.17777167  energy(sigma->0) =    -1801.17920147
 
 d Force =-0.6383657E-02[-0.690E-01, 0.563E-01]  d Energy =-0.6571836E-02 0.188E-03
 d Force = 0.2925621E+00[-0.471E-01, 0.632E+00]  d Ewald  = 0.2922254E+00 0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0906


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.160632    0.921519
  FORCE total and by dimension   15.961182    2.720617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.180631  see above
  kinetic energy EKIN   =        11.992202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188429 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.3343: real time      0.3681
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135917.96 KBytes
  max/ min on nodes  :       7020.55       4338.30

    ORTHCH:  cpu time      0.3380: real time      0.3402
     LOOP+:  cpu time     11.3037: real time     11.4366


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.0145: real time      4.0398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1437: real time      4.1700

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5016007E-01  (-0.2326131E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1018730 magnetization 

  free energy =  -0.180113044825E+04  energy without entropy=  -0.180112797320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.2337: real time      1.2447
    ORTHCH:  cpu time      0.1332: real time      0.1338
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8511: real time      1.8657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2054376E-02  (-0.2301386E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1004946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978

  free energy =  -0.180113250262E+04  energy without entropy=  -0.180112988432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3524: real time      0.3545
  RMM-DIIS:  cpu time      1.4278: real time      1.4383
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0510: real time      2.0651

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5247124E-03  (-0.5398251E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0989463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939  0.6939

  free energy =  -0.180113302734E+04  energy without entropy=  -0.180113050123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0980: real time      0.0985
    SETDIJ:  cpu time      0.0254: real time      0.0255
    EDDIAG:  cpu time      0.3852: real time      0.3874
  RMM-DIIS:  cpu time      1.0266: real time      1.0399
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.6764: real time      1.6933

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2515980E-04  (-0.6103232E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0989463 magnetization 

  free energy =  -0.180113305250E+04  energy without entropy=  -0.180113046295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6856
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.13305250 eV

  energy  without entropy=    -1801.13046295  energy(sigma->0) =    -1801.13175773
 
 d Force =-0.4741398E-01[-0.107E+00, 0.126E-01]  d Energy =-0.4757878E-01 0.165E-03
 d Force =-0.4886048E-01[-0.387E+00, 0.289E+00]  d Ewald  =-0.4917011E-01 0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0886


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.316984    0.927275
  FORCE total and by dimension   16.060866    2.746326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.133052  see above
  kinetic energy EKIN   =        11.944982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188070 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3367: real time      0.3702
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.43 KBytes
  max/ min on nodes  :       7018.30       4340.12

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     11.4305: real time     11.5615


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.8857: real time      3.9109
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0203: real time      4.0465

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8394309E-01  (-0.3108907E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0974490 magnetization 

  free energy =  -0.180104908425E+04  energy without entropy=  -0.180104673800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3522: real time      0.3547
  RMM-DIIS:  cpu time      1.1913: real time      1.1995
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2069334E-02  (-0.2180276E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1002683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.180105115358E+04  energy without entropy=  -0.180104874657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.4921: real time      1.5027
    ORTHCH:  cpu time      0.1573: real time      0.1580
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1284: real time      2.1428

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4585782E-03  (-0.4661063E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1009485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579  0.6579

  free energy =  -0.180105161216E+04  energy without entropy=  -0.180104931568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3484: real time      0.3508
  RMM-DIIS:  cpu time      1.0270: real time      1.0392
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5870: real time      1.6027

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3961931E-04  (-0.5874425E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1009485 magnetization 

  free energy =  -0.180105165178E+04  energy without entropy=  -0.180104928169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6840: real time      0.6880
    FORCOR:  cpu time      0.0997: real time      0.1003
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05165178 eV

  energy  without entropy=    -1801.04928169  energy(sigma->0) =    -1801.05046673
 
 d Force =-0.8133017E-01[-0.138E+00,-0.242E-01]  d Energy =-0.8140072E-01 0.705E-04
 d Force =-0.3718739E+00[-0.704E+00,-0.393E-01]  d Ewald  =-0.3721397E+00 0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.474572    0.937821
  FORCE total and by dimension   16.243536    2.760474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.051652  see above
  kinetic energy EKIN   =        11.863953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187699 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.3707: real time      0.4144
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.26 KBytes
  max/ min on nodes  :       7016.30       4342.32

    ORTHCH:  cpu time      0.3538: real time      0.3559
     LOOP+:  cpu time     11.3121: real time     11.4359


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0903
    SETDIJ:  cpu time      0.0387: real time      0.0388
     EDDAV:  cpu time      3.9118: real time      3.9395
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1029: real time      4.1316

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1091048E+00  (-0.2567709E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1040872 magnetization 

  free energy =  -0.180094250740E+04  energy without entropy=  -0.180094041199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.1929: real time      1.2016
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1772387E-02  (-0.1983528E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1013830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870

  free energy =  -0.180094427978E+04  energy without entropy=  -0.180094209532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.4244: real time      1.4382
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0456: real time      2.0630

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3933090E-03  (-0.4007131E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0994124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.180094467309E+04  energy without entropy=  -0.180094254604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3512: real time      0.3536
  RMM-DIIS:  cpu time      1.0665: real time      1.0798
    ORTHCH:  cpu time      0.1356: real time      0.1363
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6447

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1971174E-04  (-0.5371519E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0994124 magnetization 

  free energy =  -0.180094469280E+04  energy without entropy=  -0.180094251117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6812: real time      0.6853
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94469280 eV

  energy  without entropy=    -1800.94251117  energy(sigma->0) =    -1800.94360199
 
 d Force =-0.1069660E+00[-0.161E+00,-0.529E-01]  d Energy =-0.1069590E+00-0.704E-05
 d Force =-0.6630724E+00[-0.988E+00,-0.338E+00]  d Ewald  =-0.6632837E+00 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.582651    0.951349
  FORCE total and by dimension   16.477854    2.771275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.944693  see above
  kinetic energy EKIN   =        11.757345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187348 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3305: real time      0.3842
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.62 KBytes
  max/ min on nodes  :       7016.12       4344.23

    ORTHCH:  cpu time      0.3370: real time      0.3387
     LOOP+:  cpu time     11.2914: real time     11.4323


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      4.1853: real time      4.2115
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.3158: real time      4.3427

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1263606E+00  (-0.1920167E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0968907 magnetization 

  free energy =  -0.180081831251E+04  energy without entropy=  -0.180081631569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3555: real time      0.3577
  RMM-DIIS:  cpu time      1.1895: real time      1.1980
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8298

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1681889E-02  (-0.1882893E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0995268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894

  free energy =  -0.180081999440E+04  energy without entropy=  -0.180081802810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.4302: real time      1.4404
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0528: real time      2.0668

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4567583E-03  (-0.4611666E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1010642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  0.7619  0.7619

  free energy =  -0.180082045116E+04  energy without entropy=  -0.180081848948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      0.9953: real time      1.0059
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5587: real time      1.5727

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2083155E-04  (-0.5038989E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1010642 magnetization 

  free energy =  -0.180082047199E+04  energy without entropy=  -0.180081852189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6816: real time      0.6858
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.82047199 eV

  energy  without entropy=    -1800.81852189  energy(sigma->0) =    -1800.81949694
 
 d Force =-0.1241783E+00[-0.176E+00,-0.726E-01]  d Energy =-0.1242208E+00 0.425E-04
 d Force =-0.9138165E+00[-0.123E+01,-0.598E+00]  d Ewald  =-0.9139645E+00 0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0871


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.622462    0.966512
  FORCE total and by dimension   16.740476    2.776378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.820472  see above
  kinetic energy EKIN   =        11.633544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186928 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3346: real time      0.3694
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135926.53 KBytes
  max/ min on nodes  :       7016.46       4344.62

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time     11.4563: real time     11.5778


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.0085: real time      4.0351
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1395: real time      4.1669

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1355619E+00  (-0.2647291E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1030168 magnetization 

  free energy =  -0.180068488930E+04  energy without entropy=  -0.180068310927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0881
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1909: real time      1.1993
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8355: real time      1.8482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724402E-02  (-0.1911984E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1010264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035

  free energy =  -0.180068661371E+04  energy without entropy=  -0.180068473261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3678: real time      0.3704
  RMM-DIIS:  cpu time      1.4319: real time      1.4424
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0722: real time      2.0866

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4280373E-03  (-0.4304786E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0989519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7321
  0.7321  0.7321

  free energy =  -0.180068704174E+04  energy without entropy=  -0.180068525359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3459: real time      0.3481
  RMM-DIIS:  cpu time      0.9984: real time      1.0103
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5556: real time      1.5708

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2570853E-04  (-0.5357168E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0989519 magnetization 

  free energy =  -0.180068706745E+04  energy without entropy=  -0.180068521479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0970: real time      0.0972
    FORNL :  cpu time      1.1607: real time      1.1699
    FORCOR:  cpu time      0.1405: real time      0.1409
    FORHAR:  cpu time      0.0740: real time      0.0742
    MIXING:  cpu time      0.5227: real time      0.5237
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.68706745 eV

  energy  without entropy=    -1800.68521479  energy(sigma->0) =    -1800.68614112
 
 d Force =-0.1334450E+00[-0.183E+00,-0.843E-01]  d Energy =-0.1334045E+00-0.405E-04
 d Force =-0.1117380E+01[-0.142E+01,-0.812E+00]  d Ewald  =-0.1117468E+01 0.878E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1164: real time      0.1254


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.591914    0.981863
  FORCE total and by dimension   17.006365    2.774495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.687067  see above
  kinetic energy EKIN   =        11.500462
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186606 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      1.0646: real time      1.1035
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135928.59 KBytes
  max/ min on nodes  :       7015.30       4343.88

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     13.2022: real time     13.3377


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9898: real time      4.0157
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1186: real time      4.1453

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1372858E+00  (-0.2694073E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0969958 magnetization 

  free energy =  -0.180054975595E+04  energy without entropy=  -0.180054807520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0626
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1963: real time      1.2047
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1621333E-02  (-0.1748590E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0987138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120

  free energy =  -0.180055137728E+04  energy without entropy=  -0.180054974132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0243: real time      0.0246
    EDDIAG:  cpu time      0.3951: real time      0.3976
  RMM-DIIS:  cpu time      1.4172: real time      1.4273
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0948: real time      2.1091

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3767420E-03  (-0.3754586E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1000076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  0.7421  0.7421

  free energy =  -0.180055175402E+04  energy without entropy=  -0.180055008077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.0304: real time      1.0407
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5891: real time      1.6028

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2933876E-04  (-0.4828426E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1000076 magnetization 

  free energy =  -0.180055178336E+04  energy without entropy=  -0.180055014251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6830
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.55178336 eV

  energy  without entropy=    -1800.55014251  energy(sigma->0) =    -1800.55096294
 
 d Force =-0.1353957E+00[-0.183E+00,-0.883E-01]  d Energy =-0.1352841E+00-0.112E-03
 d Force =-0.1270037E+01[-0.156E+01,-0.975E+00]  d Ewald  =-0.1270082E+01 0.450E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.626707    0.996840
  FORCE total and by dimension   17.265777    2.767405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.551783  see above
  kinetic energy EKIN   =        11.365402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186381 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3365: real time      0.3695
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135934.29 KBytes
  max/ min on nodes  :       7015.08       4346.34

    ORTHCH:  cpu time      0.3391: real time      0.3411
     LOOP+:  cpu time     11.3470: real time     11.4698


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8542: real time      3.8793
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9838: real time      4.0098

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1329831E+00  (-0.2380188E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1011415 magnetization 

  free energy =  -0.180041877088E+04  energy without entropy=  -0.180041723516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1954: real time      1.2036
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737017E-02  (-0.1871636E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0993358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710

  free energy =  -0.180042050790E+04  energy without entropy=  -0.180041886728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.4585: real time      1.4686
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0575: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0797: real time      2.0941

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4678882E-03  (-0.4727095E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0974606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351  0.6351

  free energy =  -0.180042097578E+04  energy without entropy=  -0.180041943457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3983: real time      0.4006
  RMM-DIIS:  cpu time      0.9874: real time      1.0004
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5987: real time      1.6152

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2878422E-04  (-0.5018293E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0974606 magnetization 

  free energy =  -0.180042100457E+04  energy without entropy=  -0.180041941965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6824
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42100457 eV

  energy  without entropy=    -1800.41941965  energy(sigma->0) =    -1800.42021211
 
 d Force =-0.1309000E+00[-0.176E+00,-0.855E-01]  d Energy =-0.1307788E+00-0.121E-03
 d Force =-0.1369734E+01[-0.165E+01,-0.109E+01]  d Ewald  =-0.1369739E+01 0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0872


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.812417    1.010522
  FORCE total and by dimension   17.502749    2.819659
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.421005  see above
  kinetic energy EKIN   =        11.234788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186216 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3353: real time      0.3722
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135938.56 KBytes
  max/ min on nodes  :       7016.37       4347.30

    ORTHCH:  cpu time      0.3370: real time      0.3390
     LOOP+:  cpu time     11.1817: real time     11.3083


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.9176: real time      3.9445
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0472: real time      4.0750

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1231721E+00  (-0.3152537E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0947533 magnetization 

  free energy =  -0.180029780372E+04  energy without entropy=  -0.180029630991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3439: real time      0.3460
  RMM-DIIS:  cpu time      1.1978: real time      1.2062
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724557E-02  (-0.1876931E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0961707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

  free energy =  -0.180029952828E+04  energy without entropy=  -0.180029812370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.4176: real time      1.4280
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0389: real time      2.0528

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4372910E-03  (-0.4346786E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0977411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  0.7420  0.7420

  free energy =  -0.180029996557E+04  energy without entropy=  -0.180029849107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.0049: real time      1.0168
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5703: real time      1.5856

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3379709E-04  (-0.5383250E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0977411 magnetization 

  free energy =  -0.180029999936E+04  energy without entropy=  -0.180029857402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0832: real time      0.0836
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6985: real time      0.7027
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29999936 eV

  energy  without entropy=    -1800.29857402  energy(sigma->0) =    -1800.29928669
 
 d Force =-0.1211209E+00[-0.165E+00,-0.770E-01]  d Energy =-0.1210052E+00-0.116E-03
 d Force =-0.1416262E+01[-0.169E+01,-0.114E+01]  d Ewald  =-0.1416238E+01-0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.974829    1.022852
  FORCE total and by dimension   17.716313    2.961481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.299999  see above
  kinetic energy EKIN   =        11.113900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186100 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3380: real time      0.3744
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.86 KBytes
  max/ min on nodes  :       7016.05       4349.73

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.2297: real time     11.3555


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8037: real time      3.8284
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9353: real time      3.9609

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1089590E+00  (-0.2647859E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0981375 magnetization 

  free energy =  -0.180019100654E+04  energy without entropy=  -0.180018963403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0636
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.2425: real time      1.2506
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8595: real time      1.8747

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1534734E-02  (-0.1698218E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0968189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.180019254127E+04  energy without entropy=  -0.180019100618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.4182: real time      1.4288
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0373: real time      2.0515

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3699306E-03  (-0.3713638E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0948006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6672
  0.6672  0.6672

  free energy =  -0.180019291120E+04  energy without entropy=  -0.180019151828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.9782: real time      0.9856
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5367: real time      1.5473

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2949245E-04  (-0.4803300E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0948006 magnetization 

  free energy =  -0.180019294070E+04  energy without entropy=  -0.180019149389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6804: real time      0.6845
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19294070 eV

  energy  without entropy=    -1800.19149389  energy(sigma->0) =    -1800.19221729
 
 d Force =-0.1072106E+00[-0.150E+00,-0.640E-01]  d Energy =-0.1070587E+00-0.152E-03
 d Force =-0.1410713E+01[-0.167E+01,-0.115E+01]  d Ewald  =-0.1410672E+01-0.407E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.101227    1.033157
  FORCE total and by dimension   17.894812    3.055434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.192941  see above
  kinetic energy EKIN   =        11.006857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186084 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.620
 mean temperature <T/S>/<1/S>  :   298.620

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3422: real time      0.3921
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135935.12 KBytes
  max/ min on nodes  :       7016.86       4347.20

    ORTHCH:  cpu time      0.3400: real time      0.3418
     LOOP+:  cpu time     11.0818: real time     11.2104


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8359: real time      3.8613
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9670: real time      3.9933

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9226598E-01  (-0.2038322E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0913558 magnetization 

  free energy =  -0.180010064522E+04  energy without entropy=  -0.180009921470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0869
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3561: real time      0.3583
  RMM-DIIS:  cpu time      1.2090: real time      1.2174
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8614: real time      1.8740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518191E-02  (-0.1620979E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0927873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.180010216341E+04  energy without entropy=  -0.180010087149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1029: real time      0.1044
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3473: real time      0.3494
  RMM-DIIS:  cpu time      1.4477: real time      1.4588
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0768: real time      0.0772
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1295: real time      2.1453

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3964398E-03  (-0.4000325E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0944508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6169
  0.6169  0.6169

  free energy =  -0.180010255985E+04  energy without entropy=  -0.180010117590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      0.9739: real time      0.9809
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5347: real time      1.5450

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.3168983E-04  (-0.4526328E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0944508 magnetization 

  free energy =  -0.180010259154E+04  energy without entropy=  -0.180010123808E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6795: real time      0.6836
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10259154 eV

  energy  without entropy=    -1800.10123808  energy(sigma->0) =    -1800.10191481
 
 d Force =-0.9048811E-01[-0.133E+00,-0.478E-01]  d Energy =-0.9034915E-01-0.139E-03
 d Force =-0.1355624E+01[-0.161E+01,-0.110E+01]  d Ewald  =-0.1355575E+01-0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.184550    1.041451
  FORCE total and by dimension   18.038458    3.145338
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.102592  see above
  kinetic energy EKIN   =        10.916474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186117 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3443: real time      0.3589
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135942.52 KBytes
  max/ min on nodes  :       7018.35       4348.27

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     11.2079: real time     11.3001


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.7801: real time      3.8049
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9108: real time      3.9366

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7382158E-01  (-0.2654188E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0940634 magnetization 

  free energy =  -0.180002873827E+04  energy without entropy=  -0.180002738554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.2349: real time      1.2436
    ORTHCH:  cpu time      0.1918: real time      0.1926
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9091: real time      1.9217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552338E-02  (-0.1714298E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0927767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  0.6874

  free energy =  -0.180003029061E+04  energy without entropy=  -0.180002875564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3655: real time      0.3677
  RMM-DIIS:  cpu time      1.4299: real time      1.4402
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0666: real time      2.0805

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3851365E-03  (-0.3896052E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0909599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562  0.6562

  free energy =  -0.180003067574E+04  energy without entropy=  -0.180002927735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0630
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.9932: real time      1.0006
    ORTHCH:  cpu time      0.1914: real time      0.1945
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6218

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2644950E-04  (-0.4739109E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0909599 magnetization 

  free energy =  -0.180003070219E+04  energy without entropy=  -0.180002926319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03070219 eV

  energy  without entropy=    -1800.02926319  energy(sigma->0) =    -1800.02998269
 
 d Force =-0.7204490E-01[-0.114E+00,-0.298E-01]  d Energy =-0.7188935E-01-0.156E-03
 d Force =-0.1254806E+01[-0.150E+01,-0.101E+01]  d Ewald  =-0.1254761E+01-0.449E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.221635    1.047256
  FORCE total and by dimension   18.138999    3.242015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.030702  see above
  kinetic energy EKIN   =        10.844467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186235 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3510: real time      0.3625
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135941.33 KBytes
  max/ min on nodes  :       7017.45       4348.92

    ORTHCH:  cpu time      0.3391: real time      0.3412
     LOOP+:  cpu time     11.2172: real time     11.3281


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.9629: real time      3.9881
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0934: real time      4.1195

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5454429E-01  (-0.2517744E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0865674 magnetization 

  free energy =  -0.179997613146E+04  energy without entropy=  -0.179997461168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0846
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3451: real time      0.3474
  RMM-DIIS:  cpu time      1.1962: real time      1.2047
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8351: real time      1.8474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1435723E-02  (-0.1599175E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0883615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7048
  0.7048

  free energy =  -0.179997756718E+04  energy without entropy=  -0.179997619816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.4157: real time      1.4261
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0378: real time      2.0518

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3688377E-03  (-0.3720436E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0900985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899  0.6899

  free energy =  -0.179997793602E+04  energy without entropy=  -0.179997646971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3550: real time      0.3572
  RMM-DIIS:  cpu time      0.9791: real time      0.9898
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5469: real time      1.5611

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2535334E-04  (-0.4342002E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0900985 magnetization 

  free energy =  -0.179997796137E+04  energy without entropy=  -0.179997653084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6816: real time      0.6857
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.97796137 eV

  energy  without entropy=    -1799.97653084  energy(sigma->0) =    -1799.97724611
 
 d Force =-0.5293621E-01[-0.952E-01,-0.107E-01]  d Energy =-0.5274082E-01-0.195E-03
 d Force =-0.1113492E+01[-0.135E+01,-0.879E+00]  d Ewald  =-0.1113449E+01-0.433E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.215365    1.050990
  FORCE total and by dimension   18.203674    3.292420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.977961  see above
  kinetic energy EKIN   =        10.791517
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186445 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3316: real time      0.3795
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.82 KBytes
  max/ min on nodes  :       7016.80       4348.52

    ORTHCH:  cpu time      0.3894: real time      0.3917
     LOOP+:  cpu time     11.2688: real time     11.3956


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0075: real time      4.0332
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1388: real time      4.1655

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3594502E-01  (-0.2585454E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0893683 magnetization 

  free energy =  -0.179994199100E+04  energy without entropy=  -0.179994046883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.4324: real time      0.4347
  RMM-DIIS:  cpu time      1.2016: real time      1.2099
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9056: real time      1.9178

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1532765E-02  (-0.1710428E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0881933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992

  free energy =  -0.179994352377E+04  energy without entropy=  -0.179994177545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3540: real time      0.3563
  RMM-DIIS:  cpu time      1.4243: real time      1.4347
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0486: real time      2.0627

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3812304E-03  (-0.3893270E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0864361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428  0.6428

  free energy =  -0.179994390500E+04  energy without entropy=  -0.179994232001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3542: real time      0.3564
  RMM-DIIS:  cpu time      0.9708: real time      0.9842
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5359: real time      1.5526

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2362486E-04  (-0.4516605E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0864361 magnetization 

  free energy =  -0.179994392862E+04  energy without entropy=  -0.179994231109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94392862 eV

  energy  without entropy=    -1799.94231109  energy(sigma->0) =    -1799.94311985
 
 d Force =-0.3419600E-01[-0.767E-01, 0.835E-02]  d Energy =-0.3403275E-01-0.163E-03
 d Force =-0.9369764E+00[-0.116E+01,-0.710E+00]  d Ewald  =-0.9369540E+00-0.224E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.163647    1.052593
  FORCE total and by dimension   18.231448    3.296386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.943929  see above
  kinetic energy EKIN   =        10.757256
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186672 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3350: real time      0.3752
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.47 KBytes
  max/ min on nodes  :       7016.54       4346.75

    ORTHCH:  cpu time      0.3341: real time      0.3361
     LOOP+:  cpu time     11.3293: real time     11.4600


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9695: real time      3.9955
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1016: real time      4.1285

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1835517E-01  (-0.2040160E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0814437 magnetization 

  free energy =  -0.179992554983E+04  energy without entropy=  -0.179992369157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.1902: real time      1.1986
    ORTHCH:  cpu time      0.1372: real time      0.1380
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1453316E-02  (-0.1635757E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0832864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031

  free energy =  -0.179992700314E+04  energy without entropy=  -0.179992539901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3543: real time      0.3564
  RMM-DIIS:  cpu time      1.4252: real time      1.4355
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0721: real time      0.0723
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0656: real time      2.0795

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3973271E-03  (-0.4029680E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0853467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827  0.6827

  free energy =  -0.179992740047E+04  energy without entropy=  -0.179992565060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0821
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3640: real time      0.3661
  RMM-DIIS:  cpu time      1.8074: real time      1.8169
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      2.4021: real time      2.4183

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2539426E-04  (-0.4466653E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0853467 magnetization 

  free energy =  -0.179992742587E+04  energy without entropy=  -0.179992571779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0564
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6720: real time      0.6762
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92742587 eV

  energy  without entropy=    -1799.92571779  energy(sigma->0) =    -1799.92657183
 
 d Force =-0.1668719E-01[-0.597E-01, 0.263E-01]  d Energy =-0.1650275E-01-0.184E-03
 d Force =-0.7320146E+00[-0.953E+00,-0.511E+00]  d Ewald  =-0.7320146E+00 0.583E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.077533    1.052624
  FORCE total and by dimension   18.231987    3.259706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.927426  see above
  kinetic energy EKIN   =        10.740481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.186945 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3412: real time      0.3625
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135943.45 KBytes
  max/ min on nodes  :       7016.38       4347.17

    ORTHCH:  cpu time      0.3409: real time      0.3427
     LOOP+:  cpu time     12.0898: real time     12.1925


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8479: real time      3.8729
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9778: real time      4.0037

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2331314E-02  (-0.2353024E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0843082 magnetization 

  free energy =  -0.179992506916E+04  energy without entropy=  -0.179992313889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3532: real time      0.3559
  RMM-DIIS:  cpu time      1.1908: real time      1.1989
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8162: real time      1.8285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1396834E-02  (-0.1595753E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0833665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.179992646599E+04  energy without entropy=  -0.179992423682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.4024: real time      0.4047
  RMM-DIIS:  cpu time      1.4723: real time      1.4833
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1448: real time      2.1596

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3448490E-03  (-0.3556060E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0817886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665  0.6665

  free energy =  -0.179992681084E+04  energy without entropy=  -0.179992478723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3519: real time      0.3542
  RMM-DIIS:  cpu time      0.9678: real time      0.9815
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5323: real time      1.5494

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.1925614E-04  (-0.4276332E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0817886 magnetization 

  free energy =  -0.179992683010E+04  energy without entropy=  -0.179992476257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0557
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.7314: real time      0.7358
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92683010 eV

  energy  without entropy=    -1799.92476257  energy(sigma->0) =    -1799.92579633
 
 d Force =-0.7732429E-03[-0.442E-01, 0.427E-01]  d Energy =-0.5957690E-03-0.177E-03
 d Force =-0.5047518E+00[-0.721E+00,-0.289E+00]  d Ewald  =-0.5047856E+00 0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.960780    1.051142
  FORCE total and by dimension   18.206319    3.184112
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.926830  see above
  kinetic energy EKIN   =        10.739598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187232 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3487: real time      0.3608
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135933.20 KBytes
  max/ min on nodes  :       7014.86       4347.19

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2753: real time     11.3724


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8998: real time      3.9248
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0306: real time      4.0566

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1167302E-01  (-0.2456739E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0772439 magnetization 

  free energy =  -0.179993848386E+04  energy without entropy=  -0.179993595328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.1880: real time      1.1962
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8234

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1408739E-02  (-0.1572413E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0789150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906

  free energy =  -0.179993989260E+04  energy without entropy=  -0.179993772719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3532: real time      0.3555
  RMM-DIIS:  cpu time      1.4225: real time      1.4335
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1102: real time      0.1106
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.1013: real time      2.1162

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3320287E-03  (-0.3420007E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0809504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  0.6495  0.6495

  free energy =  -0.179994022463E+04  energy without entropy=  -0.179993785350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3692: real time      0.3717
  RMM-DIIS:  cpu time      0.9585: real time      0.9714
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5436: real time      1.5604

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.2382978E-04  (-0.4150016E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0809504 magnetization 

  free energy =  -0.179994024846E+04  energy without entropy=  -0.179993792494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6836: real time      0.6878
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94024846 eV

  energy  without entropy=    -1799.93792494  energy(sigma->0) =    -1799.93908670
 
 d Force = 0.1327162E-01[-0.307E-01, 0.573E-01]  d Energy = 0.1341836E-01-0.147E-03
 d Force =-0.2628775E+00[-0.475E+00,-0.506E-01]  d Ewald  =-0.2629410E+00 0.635E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     3.832959    1.048934
  FORCE total and by dimension   18.168073    3.147712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.940248  see above
  kinetic energy EKIN   =        10.752764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187484 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3345: real time      0.3721
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.73 KBytes
  max/ min on nodes  :       7016.48       4347.88

    ORTHCH:  cpu time      0.3418: real time      0.3438
     LOOP+:  cpu time     11.2014: real time     11.3406


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.0110: real time      4.0359
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1466: real time      4.1724

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2365286E-01  (-0.2129626E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0804685 magnetization 

  free energy =  -0.179996387750E+04  energy without entropy=  -0.179996111773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3631: real time      0.3653
  RMM-DIIS:  cpu time      1.2112: real time      1.2197
    ORTHCH:  cpu time      0.1432: real time      0.1438
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8495: real time      1.8616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565967E-02  (-0.1788496E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0796528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993

  free energy =  -0.179996544346E+04  energy without entropy=  -0.179996226985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3637: real time      0.3659
  RMM-DIIS:  cpu time      1.4221: real time      1.4325
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0568: real time      2.0708

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4268652E-03  (-0.4384107E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0777912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629  0.6629

  free energy =  -0.179996587033E+04  energy without entropy=  -0.179996300742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0849
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      0.9706: real time      0.9839
    ORTHCH:  cpu time      0.1340: real time      0.1422
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5494: real time      1.5735

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2069500E-04  (-0.4762716E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0777912 magnetization 

  free energy =  -0.179996589102E+04  energy without entropy=  -0.179996294883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6823
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.96589102 eV

  energy  without entropy=    -1799.96294883  energy(sigma->0) =    -1799.96441993
 
 d Force = 0.2548235E-01[-0.189E-01, 0.699E-01]  d Energy = 0.2564256E-01-0.160E-03
 d Force =-0.1308759E-01[-0.222E+00, 0.196E+00]  d Ewald  =-0.1318263E-01 0.950E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0860


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.693141    1.045642
  FORCE total and by dimension   18.111053    3.256928
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.965891  see above
  kinetic energy EKIN   =        10.778137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.187754 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3356: real time      0.3690
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.93 KBytes
  max/ min on nodes  :       7017.05       4348.23

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.3094: real time     11.4384


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9761: real time      4.0015
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1031: real time      4.1293

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3402794E-01  (-0.2624076E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0737246 magnetization 

  free energy =  -0.179999989827E+04  energy without entropy=  -0.179999617141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.1880: real time      1.1963
    ORTHCH:  cpu time      0.1462: real time      0.1474
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0893: real time      0.0897
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.8544: real time      1.8670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668122E-02  (-0.1871671E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0750705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014

  free energy =  -0.180000156639E+04  energy without entropy=  -0.179999847980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3634: real time      0.3658
  RMM-DIIS:  cpu time      1.4763: real time      1.4865
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1090: real time      2.1230

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4355529E-03  (-0.4455301E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0776864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259  0.6259

  free energy =  -0.180000200194E+04  energy without entropy=  -0.179999851336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3453: real time      0.3477
  RMM-DIIS:  cpu time      0.9998: real time      1.0137
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5554: real time      1.5728

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3359327E-04  (-0.5256509E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0776864 magnetization 

  free energy =  -0.180000203554E+04  energy without entropy=  -0.179999865584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6810: real time      0.6849
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00203554 eV

  energy  without entropy=    -1799.99865584  energy(sigma->0) =    -1800.00034569
 
 d Force = 0.3596897E-01[-0.888E-02, 0.808E-01]  d Energy = 0.3614451E-01-0.176E-03
 d Force = 0.2370116E+00[ 0.295E-01, 0.445E+00]  d Ewald  = 0.2368762E+00 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0901


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.573082    1.042031
  FORCE total and by dimension   18.048501    3.344811
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.002036  see above
  kinetic energy EKIN   =        10.814012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188024 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3354: real time      0.3733
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135949.61 KBytes
  max/ min on nodes  :       7018.91       4346.70

    ORTHCH:  cpu time      0.3379: real time      0.3401
     LOOP+:  cpu time     11.3299: real time     11.4619


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9567: real time      3.9819
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0878: real time      4.1140

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4317419E-01  (-0.2828305E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0777895 magnetization 

  free energy =  -0.180004517614E+04  energy without entropy=  -0.180004112915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3509: real time      0.3529
  RMM-DIIS:  cpu time      1.1920: real time      1.2005
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8147: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619051E-02  (-0.1833333E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0772845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.7033

  free energy =  -0.180004679519E+04  energy without entropy=  -0.180004215051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3453: real time      0.3475
  RMM-DIIS:  cpu time      1.4121: real time      1.4222
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0278: real time      2.0416

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3884418E-03  (-0.3997835E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0751682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120  0.6120

  free energy =  -0.180004718363E+04  energy without entropy=  -0.180004302853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3537: real time      0.3562
  RMM-DIIS:  cpu time      0.9918: real time      1.0048
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5577: real time      1.5744

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2729111E-04  (-0.4973624E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0751682 magnetization 

  free energy =  -0.180004721092E+04  energy without entropy=  -0.180004289872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7141: real time      0.7184
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0691: real time      0.0693
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04721092 eV

  energy  without entropy=    -1800.04289872  energy(sigma->0) =    -1800.04505482
 
 d Force = 0.4502785E-01[-0.639E-04, 0.901E-01]  d Energy = 0.4517538E-01-0.148E-03
 d Force = 0.4801087E+00[ 0.273E+00, 0.687E+00]  d Ewald  = 0.4799480E+00 0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.467305    1.037500
  FORCE total and by dimension   17.970020    3.412569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.047211  see above
  kinetic energy EKIN   =        10.858941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188270 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   279.422
 mean temperature <T/S>/<1/S>  :   279.422

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3444: real time      0.3968
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.20 KBytes
  max/ min on nodes  :       7017.48       4346.29

    ORTHCH:  cpu time      0.3350: real time      0.3368
     LOOP+:  cpu time     11.2543: real time     11.4004


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8148: real time      3.8400
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.9444: real time      3.9706

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5090783E-01  (-0.2385486E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0724173 magnetization 

  free energy =  -0.180009809146E+04  energy without entropy=  -0.180009272417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      1.1941: real time      1.2025
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1521373E-02  (-0.1752392E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0731642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854

  free energy =  -0.180009961283E+04  energy without entropy=  -0.180009521519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3462: real time      0.3482
  RMM-DIIS:  cpu time      1.4172: real time      1.4281
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0342: real time      2.0486

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3676507E-03  (-0.3890875E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0763064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5719
  0.5719  0.5719

  free energy =  -0.180009998048E+04  energy without entropy=  -0.180009487833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      0.9831: real time      0.9965
    ORTHCH:  cpu time      0.1384: real time      0.1395
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5469: real time      1.5641

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2570773E-04  (-0.4634260E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0763064 magnetization 

  free energy =  -0.180010000619E+04  energy without entropy=  -0.180009512195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7615: real time      0.7657
    FORCOR:  cpu time      0.1102: real time      0.1105
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10000619 eV

  energy  without entropy=    -1800.09512195  energy(sigma->0) =    -1800.09756407
 
 d Force = 0.5264524E-01[ 0.715E-02, 0.981E-01]  d Energy = 0.5279527E-01-0.150E-03
 d Force = 0.7085055E+00[ 0.501E+00, 0.916E+00]  d Ewald  = 0.7083337E+00 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0851


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.468081    1.032473
  FORCE total and by dimension   17.882963    3.449766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.100006  see above
  kinetic energy EKIN   =        10.911489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188517 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3333: real time      0.3736
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.69 KBytes
  max/ min on nodes  :       7017.23       4344.37

    ORTHCH:  cpu time      0.3391: real time      0.3409
     LOOP+:  cpu time     11.1341: real time     11.2727


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8468: real time      3.8769
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9761: real time      4.0071

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5687253E-01  (-0.2646466E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0775858 magnetization 

  free energy =  -0.180015685301E+04  energy without entropy=  -0.180015114328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0878
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3404: real time      0.3427
  RMM-DIIS:  cpu time      1.1981: real time      1.2064
    ORTHCH:  cpu time      0.1378: real time      0.1383
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8340: real time      1.8481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1641512E-02  (-0.1908817E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0769831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104

  free energy =  -0.180015849453E+04  energy without entropy=  -0.180015211640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.4063: real time      1.4164
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0267: real time      2.0404

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4047378E-03  (-0.4194591E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0742587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5929
  0.5929  0.5929

  free energy =  -0.180015889926E+04  energy without entropy=  -0.180015321470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.0152: real time      1.0225
    ORTHCH:  cpu time      0.1378: real time      0.1386
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5746: real time      1.5853

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2574918E-04  (-0.5204715E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0742587 magnetization 

  free energy =  -0.180015892501E+04  energy without entropy=  -0.180015292661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0571
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6987: real time      0.7034
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0752: real time      0.0785
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.15892501 eV

  energy  without entropy=    -1800.15292661  energy(sigma->0) =    -1800.15592581
 
 d Force = 0.5875178E-01[ 0.129E-01, 0.105E+00]  d Energy = 0.5891882E-01-0.167E-03
 d Force = 0.9147813E+00[ 0.706E+00, 0.112E+01]  d Ewald  = 0.9145970E+00 0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0878


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.472023    1.026250
  FORCE total and by dimension   17.775175    3.454711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.158925  see above
  kinetic energy EKIN   =        10.970122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.188803 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3596: real time      0.3914
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.99 KBytes
  max/ min on nodes  :       7017.78       4341.52

    ORTHCH:  cpu time      0.3943: real time      0.3965
     LOOP+:  cpu time     11.2416: real time     11.3689


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.9676: real time      3.9928
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0951: real time      4.1212

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6106030E-01  (-0.2629989E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0723509 magnetization 

  free energy =  -0.180021995957E+04  energy without entropy=  -0.180021299936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.1902: real time      1.1986
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1747082E-02  (-0.2009343E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0732019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.180022170665E+04  energy without entropy=  -0.180021578804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4136: real time      0.4159
  RMM-DIIS:  cpu time      1.4169: real time      1.4268
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1005: real time      2.1143

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4277261E-03  (-0.4527577E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0771209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5417
  0.5417  0.5417

  free energy =  -0.180022213437E+04  energy without entropy=  -0.180021523195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      0.9970: real time      1.0050
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0044: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5576: real time      1.5689

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2792973E-04  (-0.5329781E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0771209 magnetization 

  free energy =  -0.180022216230E+04  energy without entropy=  -0.180021566877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6827
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22216230 eV

  energy  without entropy=    -1800.21566877  energy(sigma->0) =    -1800.21891554
 
 d Force = 0.6306687E-01[ 0.167E-01, 0.109E+00]  d Energy = 0.6323729E-01-0.170E-03
 d Force = 0.1091831E+01[ 0.880E+00, 0.130E+01]  d Ewald  = 0.1091649E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.446972    1.019365
  FORCE total and by dimension   17.655924    3.425140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.222162  see above
  kinetic energy EKIN   =        11.033055
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.189108 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3311: real time      0.3843
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135938.71 KBytes
  max/ min on nodes  :       7018.97       4339.23

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.2624: real time     11.4007


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8025: real time      3.8276
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9292: real time      3.9551

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6319934E-01  (-0.2835058E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0792679 magnetization 

  free energy =  -0.180028533372E+04  energy without entropy=  -0.180027815469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0954
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3466: real time      0.3489
  RMM-DIIS:  cpu time      1.2448: real time      1.2535
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0880: real time      0.0883
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9279: real time      1.9404

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1694856E-02  (-0.2009766E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0785803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.180028702857E+04  energy without entropy=  -0.180027912015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3670: real time      0.3693
  RMM-DIIS:  cpu time      1.3789: real time      1.3891
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0155: real time      2.0295

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3824530E-03  (-0.3998546E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0752242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397  0.5397

  free energy =  -0.180028741103E+04  energy without entropy=  -0.180028040667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.0657: real time      1.0838
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6471

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2999976E-04  (-0.5790642E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0752242 magnetization 

  free energy =  -0.180028744103E+04  energy without entropy=  -0.180027997308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0808: real time      0.0812
    FORLOC:  cpu time      0.0584: real time      0.0585
    FORNL :  cpu time      0.6770: real time      0.6845
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.28744103 eV

  energy  without entropy=    -1800.27997308  energy(sigma->0) =    -1800.28370705
 
 d Force = 0.6511823E-01[ 0.181E-01, 0.112E+00]  d Energy = 0.6527872E-01-0.160E-03
 d Force = 0.1233170E+01[ 0.102E+01, 0.145E+01]  d Ewald  = 0.1233000E+01 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0888


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.383316    1.011322
  FORCE total and by dimension   17.516617    3.358784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.287441  see above
  kinetic energy EKIN   =        11.098009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.189432 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3375: real time      0.3732
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.18 KBytes
  max/ min on nodes  :       7018.79       4337.77

    ORTHCH:  cpu time      0.3385: real time      0.3407
     LOOP+:  cpu time     11.2466: real time     11.4027


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8137: real time      3.8383
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9441: real time      3.9696

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6259358E-01  (-0.2228703E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0737209 magnetization 

  free energy =  -0.180035000461E+04  energy without entropy=  -0.180034196924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.1950: real time      1.2034
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8175: real time      1.8294

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593630E-02  (-0.1980334E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0752126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028

  free energy =  -0.180035159824E+04  energy without entropy=  -0.180034446962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.4009: real time      0.4036
  RMM-DIIS:  cpu time      1.4454: real time      1.4555
    ORTHCH:  cpu time      0.1359: real time      0.1367
       DOS:  cpu time      0.0049: real time      0.0050
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1151: real time      2.1294

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3613808E-03  (-0.3876752E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0796576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  0.5379  0.5379

  free energy =  -0.180035195962E+04  energy without entropy=  -0.180034373583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.0138: real time      1.0246
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5737: real time      1.5880

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2180110E-04  (-0.5427580E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0796576 magnetization 

  free energy =  -0.180035198142E+04  energy without entropy=  -0.180034436332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6843
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35198142 eV

  energy  without entropy=    -1800.34436332  energy(sigma->0) =    -1800.34817237
 
 d Force = 0.6430203E-01[ 0.164E-01, 0.112E+00]  d Energy = 0.6454039E-01-0.238E-03
 d Force = 0.1333761E+01[ 0.111E+01, 0.155E+01]  d Ewald  = 0.1333607E+01 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0841


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.413868    1.002965
  FORCE total and by dimension   17.371868    3.255730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.351981  see above
  kinetic energy EKIN   =        11.162138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.189843 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3363: real time      0.3685
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135948.50 KBytes
  max/ min on nodes  :       7019.67       4336.28

    ORTHCH:  cpu time      0.3366: real time      0.3386
     LOOP+:  cpu time     11.1562: real time     11.2732


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.8983: real time      3.9235
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0300: real time      4.0562

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5823287E-01  (-0.2363025E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0822572 magnetization 

  free energy =  -0.180041019248E+04  energy without entropy=  -0.180040230947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0634
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3534: real time      0.3556
  RMM-DIIS:  cpu time      1.1902: real time      1.1987
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0584: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1672561E-02  (-0.2101826E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0816403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  0.7182

  free energy =  -0.180041186505E+04  energy without entropy=  -0.180040321483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3473: real time      0.3494
  RMM-DIIS:  cpu time      1.4093: real time      1.4195
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0269: real time      2.0408

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3852095E-03  (-0.4102842E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0774554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5166
  0.5166  0.5166

  free energy =  -0.180041225026E+04  energy without entropy=  -0.180040466688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3525: real time      0.3545
  RMM-DIIS:  cpu time      1.0242: real time      1.0319
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5886: real time      1.5995

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2056682E-04  (-0.5764314E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0774554 magnetization 

  free energy =  -0.180041227082E+04  energy without entropy=  -0.180040406334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6808: real time      0.6850
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41227082 eV

  energy  without entropy=    -1800.40406334  energy(sigma->0) =    -1800.40816708
 
 d Force = 0.6007477E-01[ 0.110E-01, 0.109E+00]  d Energy = 0.6028940E-01-0.215E-03
 d Force = 0.1390914E+01[ 0.117E+01, 0.161E+01]  d Ewald  = 0.1390786E+01 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.455104    0.994090
  FORCE total and by dimension   17.218146    3.113317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.412271  see above
  kinetic energy EKIN   =        11.222031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190240 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3271: real time      0.4254
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.78 KBytes
  max/ min on nodes  :       7021.01       4332.78

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.1638: real time     11.3394


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.1657: real time      4.1921
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2958: real time      4.3231

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.4999724E-01  (-0.2570839E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0767472 magnetization 

  free energy =  -0.180046224749E+04  energy without entropy=  -0.180045398755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.2230: real time      1.2346
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8460: real time      1.8613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1888356E-02  (-0.2349930E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0787322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.180046413585E+04  energy without entropy=  -0.180045651801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3529: real time      0.3549
  RMM-DIIS:  cpu time      1.4115: real time      1.4217
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0326: real time      2.0464

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4695894E-03  (-0.5030914E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0831088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  0.5440  0.5440

  free energy =  -0.180046460544E+04  energy without entropy=  -0.180045603039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0994
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.0177: real time      1.0251
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6162: real time      1.6278

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.1873054E-04  (-0.5885030E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0831088 magnetization 

  free energy =  -0.180046462417E+04  energy without entropy=  -0.180045669923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6813: real time      0.6855
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46462417 eV

  energy  without entropy=    -1800.45669923  energy(sigma->0) =    -1800.46066170
 
 d Force = 0.5208737E-01[ 0.189E-02, 0.102E+00]  d Energy = 0.5235335E-01-0.266E-03
 d Force = 0.1403727E+01[ 0.118E+01, 0.163E+01]  d Ewald  = 0.1403621E+01 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.495016    0.986033
  FORCE total and by dimension   17.078596    2.948931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.464624  see above
  kinetic energy EKIN   =        11.273962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190662 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3474: real time      0.3580
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.09 KBytes
  max/ min on nodes  :       7019.32       4328.66

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.5118: real time     11.6110


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9791: real time      4.0046
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1117: real time      4.1381

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3854006E-01  (-0.2761898E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0860021 magnetization 

  free energy =  -0.180050314549E+04  energy without entropy=  -0.180049530571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3529: real time      0.3549
  RMM-DIIS:  cpu time      1.1936: real time      1.2028
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8176: real time      1.8305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1829699E-02  (-0.2396486E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0855133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245

  free energy =  -0.180050497519E+04  energy without entropy=  -0.180049636175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3717: real time      0.3769
  RMM-DIIS:  cpu time      1.3830: real time      1.3931
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0270: real time      2.0436

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.4421795E-03  (-0.4709403E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0803884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4958
  0.4958  0.4958

  free energy =  -0.180050541737E+04  energy without entropy=  -0.180049801724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0933
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.0858: real time      1.0939
    ORTHCH:  cpu time      0.1364: real time      0.1370
       DOS:  cpu time      0.0049: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6939

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1684517E-04  (-0.6635489E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0803884 magnetization 

  free energy =  -0.180050543422E+04  energy without entropy=  -0.180049726764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6802: real time      0.6842
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50543422 eV

  energy  without entropy=    -1800.49726764  energy(sigma->0) =    -1800.50135093
 
 d Force = 0.4053311E-01[-0.108E-01, 0.919E-01]  d Energy = 0.4081005E-01-0.277E-03
 d Force = 0.1374730E+01[ 0.114E+01, 0.161E+01]  d Ewald  = 0.1374646E+01 0.846E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.512084    0.979049
  FORCE total and by dimension   16.957621    3.050048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.505434  see above
  kinetic energy EKIN   =        11.314382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191053 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3480: real time      0.3589
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135943.73 KBytes
  max/ min on nodes  :       7019.66       4328.20

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.3270: real time     11.4506


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.7741: real time      3.7979
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.9044: real time      3.9291

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2386681E-01  (-0.3260550E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0800991 magnetization 

  free energy =  -0.180052928419E+04  energy without entropy=  -0.180052144575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      1.1930: real time      1.2030
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1915603E-02  (-0.2510108E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0826766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357

  free energy =  -0.180053119979E+04  energy without entropy=  -0.180052364900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.3402: real time      1.3599
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9618: real time      1.9850

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.4191812E-03  (-0.4471587E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0860498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.180053161897E+04  energy without entropy=  -0.180052349314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0871
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3835: real time      0.3863
  RMM-DIIS:  cpu time      1.1692: real time      1.1774
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7915: real time      1.8036

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.3013002E-04  (-0.7144613E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0860498 magnetization 

  free energy =  -0.180053164910E+04  energy without entropy=  -0.180052410141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6820: real time      0.6861
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53164910 eV

  energy  without entropy=    -1800.52410141  energy(sigma->0) =    -1800.52787526
 
 d Force = 0.2597192E-01[-0.263E-01, 0.783E-01]  d Energy = 0.2621488E-01-0.243E-03
 d Force = 0.1308892E+01[ 0.108E+01, 0.154E+01]  d Ewald  = 0.1308814E+01 0.781E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.500349    0.974548
  FORCE total and by dimension   16.879669    3.104747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.531649  see above
  kinetic energy EKIN   =        11.340324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191325 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3448: real time      0.3578
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135939.74 KBytes
  max/ min on nodes  :       7019.11       4327.73

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.1916: real time     11.2907


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9870: real time      4.0130
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.1210: real time      4.1480

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7679429E-02  (-0.2530349E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0895085 magnetization 

  free energy =  -0.180053929840E+04  energy without entropy=  -0.180053192899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3459: real time      0.3481
  RMM-DIIS:  cpu time      1.2027: real time      1.2112
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719656E-02  (-0.2376710E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0893904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.180054101806E+04  energy without entropy=  -0.180053291187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.3509: real time      1.3609
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9727: real time      1.9865

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.4052419E-03  (-0.4338850E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0835336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4846
  0.4993  0.4698

  free energy =  -0.180054142330E+04  energy without entropy=  -0.180053463261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.1026: real time      1.1112
    ORTHCH:  cpu time      0.1739: real time      0.1747
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6972: real time      1.7093

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.8344170E-05  (-0.6774175E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0835336 magnetization 

  free energy =  -0.180054143164E+04  energy without entropy=  -0.180053376313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7219: real time      0.7262
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54143164 eV

  energy  without entropy=    -1800.53376313  energy(sigma->0) =    -1800.53759739
 
 d Force = 0.9521011E-02[-0.435E-01, 0.625E-01]  d Energy = 0.9782541E-02-0.262E-03
 d Force = 0.1214248E+01[ 0.981E+00, 0.145E+01]  d Ewald  = 0.1214163E+01 0.847E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.453865    0.972833
  FORCE total and by dimension   16.849959    3.113713
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.541432  see above
  kinetic energy EKIN   =        11.349910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191522 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.948
 mean temperature <T/S>/<1/S>  :   288.948

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3517: real time      0.3695
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135936.53 KBytes
  max/ min on nodes  :       7018.88       4323.31

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.3764: real time     11.4713


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7877: real time      3.8113
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9162: real time      3.9407

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9466266E-02  (-0.2709898E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0837926 magnetization 

  free energy =  -0.180053195703E+04  energy without entropy=  -0.180052476393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3411: real time      0.3433
  RMM-DIIS:  cpu time      1.2409: real time      1.2515
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0593: real time      0.0595
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8545: real time      1.8687

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938074E-02  (-0.2628817E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0861585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  0.7477

  free energy =  -0.180053389511E+04  energy without entropy=  -0.180052679618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.3916: real time      1.4027
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0122: real time      2.0269

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.4919268E-03  (-0.5270429E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0891046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826  0.6826

  free energy =  -0.180053438703E+04  energy without entropy=  -0.180052692315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0622
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      1.0632: real time      1.0709
    ORTHCH:  cpu time      0.1326: real time      0.1333
       DOS:  cpu time      0.0079: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6357

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.9960953E-05  (-0.6582416E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0891046 magnetization 

  free energy =  -0.180053439699E+04  energy without entropy=  -0.180052743790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6817: real time      0.6857
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53439699 eV

  energy  without entropy=    -1800.52743790  energy(sigma->0) =    -1800.53091745
 
 d Force =-0.7246532E-02[-0.604E-01, 0.459E-01]  d Energy =-0.7034648E-02-0.212E-03
 d Force = 0.1100413E+01[ 0.869E+00, 0.133E+01]  d Ewald  = 0.1100316E+01 0.971E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0811


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.521544    0.974913
  FORCE total and by dimension   16.885985    3.083694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.534397  see above
  kinetic energy EKIN   =        11.342851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191546 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3459: real time      0.3593
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.16 KBytes
  max/ min on nodes  :       7021.91       4321.82

    ORTHCH:  cpu time      0.3402: real time      0.3420
     LOOP+:  cpu time     11.1238: real time     11.2194


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7820: real time      3.8065
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9133: real time      3.9387

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2467745E-01  (-0.3606009E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0923683 magnetization 

  free energy =  -0.180050970959E+04  energy without entropy=  -0.180050281959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3915: real time      0.3942
  RMM-DIIS:  cpu time      1.2284: real time      1.2372
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8920: real time      1.9050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029077E-02  (-0.2731987E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0913915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  0.7561

  free energy =  -0.180051173866E+04  energy without entropy=  -0.180050463014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.3561: real time      1.3756
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9772: real time      2.0003

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4951925E-03  (-0.5180423E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0872370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673  0.5673

  free energy =  -0.180051223386E+04  energy without entropy=  -0.180050577799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.4005: real time      0.4029
  RMM-DIIS:  cpu time      1.1020: real time      1.1098
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.7262: real time      1.7380

 eigenvalue-minimisations  :  1330
 total energy-change (2. order) :-0.2665147E-04  (-0.7474720E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0872370 magnetization 

  free energy =  -0.180051226051E+04  energy without entropy=  -0.180050513760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6805: real time      0.6847
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51226051 eV

  energy  without entropy=    -1800.50513760  energy(sigma->0) =    -1800.50869905
 
 d Force =-0.2236409E-01[-0.752E-01, 0.305E-01]  d Energy =-0.2213649E-01-0.228E-03
 d Force = 0.9782551E+00[ 0.752E+00, 0.120E+01]  d Ewald  = 0.9781428E+00 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.990144    0.979980
  FORCE total and by dimension   16.973747    3.008903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.512261  see above
  kinetic energy EKIN   =        11.320775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191486 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3463: real time      0.3581
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135948.07 KBytes
  max/ min on nodes  :       7022.77       4321.89

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.2287: real time     11.3263


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      4.2676: real time      4.2963
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.3982: real time      4.4279

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.3627448E-01  (-0.4221188E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0865658 magnetization 

  free energy =  -0.180047595937E+04  energy without entropy=  -0.180046973473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3439: real time      0.3469
  RMM-DIIS:  cpu time      1.2365: real time      1.2471
    ORTHCH:  cpu time      0.1354: real time      0.1365
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8765: real time      1.8919

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019884E-02  (-0.2717911E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0894941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  0.7577

  free energy =  -0.180047797926E+04  energy without entropy=  -0.180047112418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3442: real time      0.3560
  RMM-DIIS:  cpu time      1.3066: real time      2.1888
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9199: real time      2.8155

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4842599E-03  (-0.5030989E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0890035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293  0.6293

  free energy =  -0.180047846352E+04  energy without entropy=  -0.180047226598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3478: real time      0.3499
  RMM-DIIS:  cpu time      1.1132: real time      1.1218
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6738: real time      1.6856

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.3138521E-04  (-0.7691719E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0890035 magnetization 

  free energy =  -0.180047849490E+04  energy without entropy=  -0.180047168272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6821: real time      0.6863
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47849490 eV

  energy  without entropy=    -1800.47168272  energy(sigma->0) =    -1800.47508881
 
 d Force =-0.3390768E-01[-0.858E-01, 0.180E-01]  d Energy =-0.3376561E-01-0.142E-03
 d Force = 0.8578864E+00[ 0.638E+00, 0.108E+01]  d Ewald  = 0.8577581E+00 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.402635    0.987835
  FORCE total and by dimension   17.109811    3.076215
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.478495  see above
  kinetic energy EKIN   =        11.287244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191251 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.3469: real time      0.3602
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135942.19 KBytes
  max/ min on nodes  :       7021.18       4322.10

    ORTHCH:  cpu time      0.3931: real time      0.3951
     LOOP+:  cpu time     11.6436: real time     12.6217


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7380: real time      3.7618
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8684: real time      3.8931

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4253913E-01  (-0.3379543E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0930280 magnetization 

  free energy =  -0.180043592439E+04  energy without entropy=  -0.180042979794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      1.1946: real time      1.2055
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8254

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922372E-02  (-0.2664126E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0921592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  0.7588

  free energy =  -0.180043784676E+04  energy without entropy=  -0.180043174839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.3789: real time      1.3892
    ORTHCH:  cpu time      0.1361: real time      0.1369
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9968: real time      2.0107

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.5047937E-03  (-0.5273464E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0891632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469  0.6469

  free energy =  -0.180043835156E+04  energy without entropy=  -0.180043248373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3475: real time      0.3495
  RMM-DIIS:  cpu time      1.0661: real time      1.0739
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6369

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.2177068E-04  (-0.7076340E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0891632 magnetization 

  free energy =  -0.180043837333E+04  energy without entropy=  -0.180043208368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6850
    FORCOR:  cpu time      0.1295: real time      0.1302
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43837333 eV

  energy  without entropy=    -1800.43208368  energy(sigma->0) =    -1800.43522850
 
 d Force =-0.4023499E-01[-0.909E-01, 0.104E-01]  d Energy =-0.4012158E-01-0.113E-03
 d Force = 0.7486281E+00[ 0.536E+00, 0.961E+00]  d Ewald  = 0.7484952E+00 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0904


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.735448    0.997001
  FORCE total and by dimension   17.268561    3.434993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.438373  see above
  kinetic energy EKIN   =        11.247426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190948 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.3933: real time      0.4100
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135939.45 KBytes
  max/ min on nodes  :       7018.01       4321.12

    ORTHCH:  cpu time      0.3752: real time      0.3776
     LOOP+:  cpu time     11.1430: real time     11.2372


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0109
     EDDAV:  cpu time      3.9740: real time      4.0011
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1032: real time      4.1313

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4281163E-01  (-0.3414536E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0874697 magnetization 

  free energy =  -0.180039553993E+04  energy without entropy=  -0.180039030904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0805
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1901: real time      1.1989
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8288: real time      1.8413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914776E-02  (-0.2665187E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0898669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639

  free energy =  -0.180039745470E+04  energy without entropy=  -0.180039142432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.4069: real time      1.4168
    ORTHCH:  cpu time      0.1369: real time      0.1375
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0262: real time      2.0397

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5468185E-03  (-0.5739635E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0886683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5740
  0.5740  0.5740

  free energy =  -0.180039800152E+04  energy without entropy=  -0.180039286029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.0724: real time      1.0802
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6462

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.1892973E-04  (-0.7120038E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0886683 magnetization 

  free energy =  -0.180039802045E+04  energy without entropy=  -0.180039223599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6804: real time      0.6846
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39802045 eV

  energy  without entropy=    -1800.39223599  energy(sigma->0) =    -1800.39512822
 
 d Force =-0.4050380E-01[-0.896E-01, 0.863E-02]  d Energy =-0.4035288E-01-0.151E-03
 d Force = 0.6550170E+00[ 0.451E+00, 0.859E+00]  d Ewald  = 0.6548732E+00 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.967834    1.006050
  FORCE total and by dimension   17.425297    3.698871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.398020  see above
  kinetic energy EKIN   =        11.207326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190694 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3252: real time      0.3831
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.32 KBytes
  max/ min on nodes  :       7018.02       4320.32

    ORTHCH:  cpu time      0.3976: real time      0.3996
     LOOP+:  cpu time     11.3486: real time     11.4824


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8576: real time      3.8817
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9873: real time      4.0123

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3658626E-01  (-0.3632138E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0915976 magnetization 

  free energy =  -0.180036141526E+04  energy without entropy=  -0.180035624056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.1951: real time      1.2053
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8157: real time      1.8296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1699923E-02  (-0.2444957E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0891944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  0.7939

  free energy =  -0.180036311518E+04  energy without entropy=  -0.180035862693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.4352: real time      1.4451
    ORTHCH:  cpu time      0.1384: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0563: real time      2.0704

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4824287E-03  (-0.4973659E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0900820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180  0.6180

  free energy =  -0.180036359761E+04  energy without entropy=  -0.180035833590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      1.0630: real time      1.0711
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6337

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.2286713E-04  (-0.6668956E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0900820 magnetization 

  free energy =  -0.180036362048E+04  energy without entropy=  -0.180035891065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6830
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36362048 eV

  energy  without entropy=    -1800.35891065  energy(sigma->0) =    -1800.36126556
 
 d Force =-0.3456551E-01[-0.823E-01, 0.131E-01]  d Energy =-0.3439997E-01-0.166E-03
 d Force = 0.5804887E+00[ 0.384E+00, 0.777E+00]  d Ewald  = 0.5803511E+00 0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.088396    1.013463
  FORCE total and by dimension   17.553687    3.847968
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.363620  see above
  kinetic energy EKIN   =        11.173101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190520 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.3283: real time      0.3963
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135929.16 KBytes
  max/ min on nodes  :       7017.98       4318.80

    ORTHCH:  cpu time      0.3355: real time      0.3374
     LOOP+:  cpu time     11.1764: real time     11.3226


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8029: real time      3.8267
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9366: real time      3.9613

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2509616E-01  (-0.2637128E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0860698 magnetization 

  free energy =  -0.180033850145E+04  energy without entropy=  -0.180033445513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3515: real time      0.3542
  RMM-DIIS:  cpu time      1.1939: real time      1.2041
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8162: real time      1.8306

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1450680E-02  (-0.2191934E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0862467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  0.7829

  free energy =  -0.180033995213E+04  energy without entropy=  -0.180033571642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3771: real time      0.3799
  RMM-DIIS:  cpu time      1.4869: real time      1.4974
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1352: real time      2.1500

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.3898298E-03  (-0.4178928E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0871668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  0.7528  0.7528

  free energy =  -0.180034034196E+04  energy without entropy=  -0.180033618991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      1.0537: real time      1.0613
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6172: real time      1.6284

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.5184775E-05  (-0.5935790E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0871668 magnetization 

  free energy =  -0.180034034715E+04  energy without entropy=  -0.180033620402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7376: real time      0.7436
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34034715 eV

  energy  without entropy=    -1800.33620402  energy(sigma->0) =    -1800.33827558
 
 d Force =-0.2333407E-01[-0.699E-01, 0.232E-01]  d Energy =-0.2327333E-01-0.607E-04
 d Force = 0.5221350E+00[ 0.332E+00, 0.712E+00]  d Ewald  = 0.5220029E+00 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     5.089682    1.017917
  FORCE total and by dimension   17.630834    3.869120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.340347  see above
  kinetic energy EKIN   =        11.149991
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190356 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3286: real time      0.3834
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135936.16 KBytes
  max/ min on nodes  :       7016.66       4316.30

    ORTHCH:  cpu time      0.3395: real time      0.3414
     LOOP+:  cpu time     11.2645: real time     11.4142


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7863: real time      3.8100
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9170: real time      3.9416

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1053458E-01  (-0.2539675E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0863383 magnetization 

  free energy =  -0.180032980738E+04  energy without entropy=  -0.180032642771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0636
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.1933: real time      1.2015
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1586402E-02  (-0.1960220E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0842917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443

  free energy =  -0.180033139378E+04  energy without entropy=  -0.180032845184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3470: real time      0.3493
  RMM-DIIS:  cpu time      1.4674: real time      1.4794
    ORTHCH:  cpu time      0.1647: real time      0.1655
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0682: real time      0.0685
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1261: real time      2.1422

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3613066E-03  (-0.3858270E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0848862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974  0.5974

  free energy =  -0.180033175509E+04  energy without entropy=  -0.180032841217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.0197: real time      1.0279
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6059: real time      1.6173

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2119371E-04  (-0.5098986E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0848862 magnetization 

  free energy =  -0.180033177628E+04  energy without entropy=  -0.180032862513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6831
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.33177628 eV

  energy  without entropy=    -1800.32862513  energy(sigma->0) =    -1800.33020070
 
 d Force =-0.8622652E-02[-0.546E-01, 0.374E-01]  d Energy =-0.8570866E-02-0.518E-04
 d Force = 0.4774971E+00[ 0.292E+00, 0.663E+00]  d Ewald  = 0.4773766E+00 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.974828    1.019152
  FORCE total and by dimension   17.652225    3.757095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.331776  see above
  kinetic energy EKIN   =        11.141465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190312 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.3324: real time      0.3791
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.82 KBytes
  max/ min on nodes  :       7018.38       4317.70

    ORTHCH:  cpu time      0.3362: real time      0.3381
     LOOP+:  cpu time     11.1678: real time     11.2911


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9233: real time      3.9480
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0519: real time      4.0774

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5522259E-02  (-0.2605376E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0795171 magnetization 

  free energy =  -0.180033727735E+04  energy without entropy=  -0.180033506608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0632
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.1914: real time      1.2000
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8303

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785749E-02  (-0.2170232E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0801883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105

  free energy =  -0.180033906310E+04  energy without entropy=  -0.180033680837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3539: real time      0.3560
  RMM-DIIS:  cpu time      1.4224: real time      1.4329
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0474: real time      2.0615

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4569566E-03  (-0.4871797E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0810179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  0.7840  0.7840

  free energy =  -0.180033952005E+04  energy without entropy=  -0.180033727135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.0408: real time      1.0484
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.6010: real time      1.6119

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) : 0.3038906E-05  (-0.5841391E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0810179 magnetization 

  free energy =  -0.180033951701E+04  energy without entropy=  -0.180033730105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6831: real time      0.6871
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.33951701 eV

  energy  without entropy=    -1800.33730105  energy(sigma->0) =    -1800.33840903
 
 d Force = 0.7709281E-02[-0.380E-01, 0.534E-01]  d Energy = 0.7740733E-02-0.315E-04
 d Force = 0.4390923E+00[ 0.256E+00, 0.622E+00]  d Ewald  = 0.4389747E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0908


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.753573    1.017087
  FORCE total and by dimension   17.616462    3.519520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.339517  see above
  kinetic energy EKIN   =        11.149137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190380 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3344: real time      0.3715
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135937.44 KBytes
  max/ min on nodes  :       7018.10       4317.32

    ORTHCH:  cpu time      0.3383: real time      0.3401
     LOOP+:  cpu time     11.2249: real time     11.3509


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8963: real time      3.9216
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0248: real time      4.0510

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2182131E-01  (-0.3106285E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0780798 magnetization 

  free energy =  -0.180036134136E+04  energy without entropy=  -0.180035997009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.1903: real time      1.1986
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0722: real time      0.0747
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8285: real time      1.8427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1630389E-02  (-0.1901130E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0764672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232

  free energy =  -0.180036297175E+04  energy without entropy=  -0.180036183547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.3609: real time      0.3633
  RMM-DIIS:  cpu time      1.4639: real time      1.4744
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1198: real time      2.1342

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4026986E-03  (-0.4157848E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0765459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294  0.7294

  free energy =  -0.180036337445E+04  energy without entropy=  -0.180036213337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0926
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3470: real time      0.3494
  RMM-DIIS:  cpu time      1.0148: real time      1.0221
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6066: real time      1.6176

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1567941E-04  (-0.5182844E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0765459 magnetization 

  free energy =  -0.180036339013E+04  energy without entropy=  -0.180036216774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6854
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36339013 eV

  energy  without entropy=    -1800.36216774  energy(sigma->0) =    -1800.36277893
 
 d Force = 0.2380463E-01[-0.221E-01, 0.698E-01]  d Energy = 0.2387311E-01-0.685E-04
 d Force = 0.4014233E+00[ 0.218E+00, 0.585E+00]  d Ewald  = 0.4013048E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0976


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.444130    1.012245
  FORCE total and by dimension   17.532594    3.288027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.363390  see above
  kinetic energy EKIN   =        11.172789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190601 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.285
 mean temperature <T/S>/<1/S>  :   290.285

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3469: real time      0.3893
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135940.01 KBytes
  max/ min on nodes  :       7017.85       4316.55

    ORTHCH:  cpu time      0.3353: real time      0.3372
     LOOP+:  cpu time     11.2970: real time     11.4353


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8926: real time      3.9171
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0225: real time      4.0481

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3587854E-01  (-0.2663647E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0706606 magnetization 

  free energy =  -0.180039925298E+04  energy without entropy=  -0.180039872229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.1919: real time      1.2005
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1631283E-02  (-0.1823234E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0712079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.180040088427E+04  energy without entropy=  -0.180040039113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.4107: real time      1.4212
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0313: real time      2.0453

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3716473E-03  (-0.3912569E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0717455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.180040125591E+04  energy without entropy=  -0.180040075581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3538: real time      0.3560
  RMM-DIIS:  cpu time      1.0066: real time      1.0141
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5729: real time      1.5839

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1123332E-04  (-0.5082519E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0717455 magnetization 

  free energy =  -0.180040126715E+04  energy without entropy=  -0.180040076785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7105: real time      0.7146
    FORCOR:  cpu time      0.1147: real time      0.1150
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40126715 eV

  energy  without entropy=    -1800.40076785  energy(sigma->0) =    -1800.40101750
 
 d Force = 0.3777174E-01[-0.885E-02, 0.844E-01]  d Energy = 0.3787702E-01-0.105E-03
 d Force = 0.3574377E+00[ 0.172E+00, 0.543E+00]  d Ewald  = 0.3573091E+00 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.1044


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.064929    1.005349
  FORCE total and by dimension   17.413164    3.307624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.401267  see above
  kinetic energy EKIN   =        11.210320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.190947 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.3303: real time      0.3813
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135935.73 KBytes
  max/ min on nodes  :       7017.05       4315.20

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.1864: real time     11.3389


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.7627: real time      3.7879
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8966: real time      3.9227

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4645455E-01  (-0.2747611E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0673966 magnetization 

  free energy =  -0.180044771046E+04  energy without entropy=  -0.180044757370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0632
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3440: real time      0.3462
  RMM-DIIS:  cpu time      1.1987: real time      1.2073
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8280

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1572742E-02  (-0.1781432E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0665880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.180044928320E+04  energy without entropy=  -0.180044917054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.4067: real time      1.4179
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0273: real time      2.0420

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3673609E-03  (-0.3781152E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0663758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  0.8113  0.8113

  free energy =  -0.180044965056E+04  energy without entropy=  -0.180044953478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.0331: real time      1.0407
    ORTHCH:  cpu time      0.1411: real time      0.1422
       DOS:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5996: real time      1.6111

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.9840915E-05  (-0.5197347E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0663758 magnetization 

  free energy =  -0.180044966040E+04  energy without entropy=  -0.180044953946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0716: real time      0.0720
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.7440: real time      0.7482
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44966040 eV

  energy  without entropy=    -1800.44953946  energy(sigma->0) =    -1800.44959993
 
 d Force = 0.4831426E-01[ 0.864E-03, 0.958E-01]  d Energy = 0.4839326E-01-0.790E-04
 d Force = 0.3032203E+00[ 0.113E+00, 0.493E+00]  d Ewald  = 0.3030790E+00 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.640897    0.997516
  FORCE total and by dimension   17.277479    3.301389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.449660  see above
  kinetic energy EKIN   =        11.258342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191318 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3488: real time      0.3599
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.82 KBytes
  max/ min on nodes  :       7016.19       4316.74

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.1354: real time     11.2581


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9021: real time      3.9289
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0314: real time      4.0591

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5283621E-01  (-0.2483421E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0593811 magnetization 

  free energy =  -0.180050248677E+04  energy without entropy=  -0.180050247080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3487: real time      0.3510
  RMM-DIIS:  cpu time      1.1896: real time      1.1997
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714157E-02  (-0.1959931E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0604055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964

  free energy =  -0.180050420092E+04  energy without entropy=  -0.180050418618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.4283: real time      1.4443
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0484: real time      2.0680

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4644968E-03  (-0.4746179E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0609464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735  0.7735

  free energy =  -0.180050466542E+04  energy without entropy=  -0.180050465053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.0333: real time      1.0408
    ORTHCH:  cpu time      0.1364: real time      0.1372
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5918: real time      1.6033

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.5866015E-05  (-0.5380897E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0609464 magnetization 

  free energy =  -0.180050467129E+04  energy without entropy=  -0.180050465618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6829
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50467129 eV

  energy  without entropy=    -1800.50465618  energy(sigma->0) =    -1800.50466373
 
 d Force = 0.5489587E-01[ 0.666E-02, 0.103E+00]  d Energy = 0.5501088E-01-0.115E-03
 d Force = 0.2355088E+00[ 0.401E-01, 0.431E+00]  d Ewald  = 0.2353599E+00 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1260: real time      0.1265


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.439079    0.989159
  FORCE total and by dimension   17.132729    3.303823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.504671  see above
  kinetic energy EKIN   =        11.312914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.191757 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.3381: real time      0.3602
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135925.67 KBytes
  max/ min on nodes  :       7015.21       4315.43

    ORTHCH:  cpu time      0.3841: real time      0.3863
     LOOP+:  cpu time     11.2839: real time     11.3915


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8273: real time      3.8536
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9593: real time      3.9864

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5507257E-01  (-0.2823374E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0551061 magnetization 

  free energy =  -0.180055973799E+04  energy without entropy=  -0.180055973712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0943
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      1.1959: real time      1.2061
    ORTHCH:  cpu time      0.1411: real time      0.1417
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8531: real time      1.8671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1741557E-02  (-0.1872627E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0552504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508

  free energy =  -0.180056147955E+04  energy without entropy=  -0.180056147866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3801: real time      0.3826
  RMM-DIIS:  cpu time      1.4240: real time      1.4425
    ORTHCH:  cpu time      0.1399: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0755: real time      2.0981

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4563187E-03  (-0.4585707E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0552244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655  0.7655

  free energy =  -0.180056193586E+04  energy without entropy=  -0.180056193494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0642
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.0217: real time      1.0290
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5830: real time      1.5992

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2365811E-04  (-0.5262062E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0552244 magnetization 

  free energy =  -0.180056195952E+04  energy without entropy=  -0.180056195856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6844
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56195952 eV

  energy  without entropy=    -1800.56195856  energy(sigma->0) =    -1800.56195904
 
 d Force = 0.5714305E-01[ 0.795E-02, 0.106E+00]  d Energy = 0.5728824E-01-0.145E-03
 d Force = 0.1536882E+00[-0.484E-01, 0.356E+00]  d Ewald  = 0.1535335E+00 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.652800    0.981090
  FORCE total and by dimension   16.992975    3.544668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.561960  see above
  kinetic energy EKIN   =        11.369731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.192229 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3375: real time      0.3693
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135911.61 KBytes
  max/ min on nodes  :       7013.89       4314.52

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time     11.1833: real time     11.3070


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8133: real time      3.8379
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9428: real time      3.9682

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5312062E-01  (-0.2915743E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0480160 magnetization 

  free energy =  -0.180061505648E+04  energy without entropy=  -0.180061505645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3505: real time      0.3525
  RMM-DIIS:  cpu time      1.2355: real time      1.2446
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8551: real time      1.8678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1635098E-02  (-0.1773140E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0490385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.180061669158E+04  energy without entropy=  -0.180061669155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3694: real time      0.3715
  RMM-DIIS:  cpu time      1.4838: real time      1.4946
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1224: real time      2.1367

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3998496E-03  (-0.4037987E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0494644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7283
  0.7283  0.7283

  free energy =  -0.180061709143E+04  energy without entropy=  -0.180061709140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.0348: real time      1.0434
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5967: real time      1.6087

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1706755E-04  (-0.4896589E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0494644 magnetization 

  free energy =  -0.180061710850E+04  energy without entropy=  -0.180061710846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7222: real time      0.7264
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.61710850 eV

  energy  without entropy=    -1800.61710846  energy(sigma->0) =    -1800.61710848
 
 d Force = 0.5500091E-01[ 0.498E-02, 0.105E+00]  d Energy = 0.5514897E-01-0.148E-03
 d Force = 0.5813646E-01[-0.151E+00, 0.268E+00]  d Ewald  = 0.5798209E-01 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0858


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.847701    0.973805
  FORCE total and by dimension   16.866797    3.742092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.617108  see above
  kinetic energy EKIN   =        11.424415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.192694 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3316: real time      0.3749
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135895.20 KBytes
  max/ min on nodes  :       7011.99       4315.57

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.2619: real time     11.3912


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8314: real time      3.8557
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9631: real time      3.9883

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4699996E-01  (-0.2413630E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0428043 magnetization 

  free energy =  -0.180066409138E+04  energy without entropy=  -0.180066409138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0919
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.1914: real time      1.1997
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8403: real time      1.8524

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1588909E-02  (-0.1657998E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0434380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.180066568029E+04  energy without entropy=  -0.180066568029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3435: real time      0.3457
  RMM-DIIS:  cpu time      1.5015: real time      1.5159
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1149: real time      2.1328

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3899039E-03  (-0.3925046E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0437009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738  0.6738

  free energy =  -0.180066607020E+04  energy without entropy=  -0.180066607020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      0.9771: real time      0.9840
    ORTHCH:  cpu time      0.1376: real time      0.1407
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5394: real time      1.5521

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2728243E-04  (-0.4526902E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0437009 magnetization 

  free energy =  -0.180066609748E+04  energy without entropy=  -0.180066609748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6780: real time      0.6822
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66609748 eV

  energy  without entropy=    -1800.66609748  energy(sigma->0) =    -1800.66609748
 
 d Force = 0.4882626E-01[-0.187E-02, 0.995E-01]  d Energy = 0.4898898E-01-0.163E-03
 d Force =-0.4854073E-01[-0.266E+00, 0.168E+00]  d Ewald  =-0.4868416E-01 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.991931    0.967682
  FORCE total and by dimension   16.760750    3.891324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.666097  see above
  kinetic energy EKIN   =        11.472953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.193144 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3303: real time      0.4020
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135906.34 KBytes
  max/ min on nodes  :       7009.50       4316.40

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.1554: real time     11.3064


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.9486: real time      3.9736
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0769: real time      4.1030

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3721245E-01  (-0.2438769E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0368189 magnetization 

  free energy =  -0.180070328265E+04  energy without entropy=  -0.180070328265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3444: real time      0.3465
  RMM-DIIS:  cpu time      1.1966: real time      1.2050
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1569665E-02  (-0.1685999E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0376309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.180070485231E+04  energy without entropy=  -0.180070485231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4240: real time      1.4342
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0435: real time      2.0573

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3989891E-03  (-0.4038250E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0379330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013  0.7013

  free energy =  -0.180070525130E+04  energy without entropy=  -0.180070525130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0630
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      0.9868: real time      0.9939
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5475: real time      1.5619

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1538559E-04  (-0.4583522E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0379330 magnetization 

  free energy =  -0.180070526669E+04  energy without entropy=  -0.180070526669E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6816: real time      0.6855
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.70526669 eV

  energy  without entropy=    -1800.70526669  energy(sigma->0) =    -1800.70526669
 
 d Force = 0.3895215E-01[-0.125E-01, 0.904E-01]  d Energy = 0.3916921E-01-0.217E-03
 d Force =-0.1633876E+00[-0.388E+00, 0.613E-01]  d Ewald  =-0.1635070E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.098263    0.962910
  FORCE total and by dimension   16.678094    4.003385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.705267  see above
  kinetic energy EKIN   =        11.511650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.193617 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3401: real time      0.3576
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135916.84 KBytes
  max/ min on nodes  :       7009.13       4317.52

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     11.1985: real time     11.2939


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      4.0403: real time      4.0666
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1701: real time      4.1974

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2403940E-01  (-0.2419823E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0314298 magnetization 

  free energy =  -0.180072929070E+04  energy without entropy=  -0.180072929070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.2237: real time      1.2323
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8444: real time      1.8567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581032E-02  (-0.1670952E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0320636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.180073087173E+04  energy without entropy=  -0.180073087173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.4329: real time      1.4426
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0610

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4045700E-03  (-0.4084719E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0323951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199  0.7199

  free energy =  -0.180073127630E+04  energy without entropy=  -0.180073127630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3513: real time      0.3537
  RMM-DIIS:  cpu time      0.9716: real time      0.9845
    ORTHCH:  cpu time      0.1419: real time      0.1426
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5362: real time      1.5526

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2226468E-04  (-0.4464931E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0323951 magnetization 

  free energy =  -0.180073129857E+04  energy without entropy=  -0.180073129857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6786: real time      0.6827
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.73129857 eV

  energy  without entropy=    -1800.73129857  energy(sigma->0) =    -1800.73129857
 
 d Force = 0.2577471E-01[-0.262E-01, 0.777E-01]  d Energy = 0.2603188E-01-0.257E-03
 d Force =-0.2816218E+00[-0.514E+00,-0.496E-01]  d Ewald  =-0.2817154E+00 0.936E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.155157    0.960042
  FORCE total and by dimension   16.628411    4.068804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.731299  see above
  kinetic energy EKIN   =        11.537222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.194077 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3384: real time      0.3715
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135920.77 KBytes
  max/ min on nodes  :       7010.87       4318.52

    ORTHCH:  cpu time      0.3387: real time      0.3405
     LOOP+:  cpu time     11.3074: real time     11.4288


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9650: real time      3.9916
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0930: real time      4.1205

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8540749E-02  (-0.2124996E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0258858 magnetization 

  free energy =  -0.180073981705E+04  energy without entropy=  -0.180073981705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1976: real time      1.2060
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8164: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1463594E-02  (-0.1567103E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0264475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6112
  0.6112

  free energy =  -0.180074128065E+04  energy without entropy=  -0.180074128065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3533
  RMM-DIIS:  cpu time      1.4550: real time      1.4660
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0756: real time      2.0904

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3618455E-03  (-0.3660576E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0266432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.180074164249E+04  energy without entropy=  -0.180074164249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3469: real time      0.3492
  RMM-DIIS:  cpu time      0.9531: real time      0.9666
    ORTHCH:  cpu time      0.1881: real time      0.1888
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.6006

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1503226E-04  (-0.4177063E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0266432 magnetization 

  free energy =  -0.180074165752E+04  energy without entropy=  -0.180074165752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6812: real time      0.6854
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.74165752 eV

  energy  without entropy=    -1800.74165752  energy(sigma->0) =    -1800.74165752
 
 d Force = 0.1007908E-01[-0.422E-01, 0.624E-01]  d Energy = 0.1035896E-01-0.280E-03
 d Force =-0.3980202E+00[-0.637E+00,-0.159E+00]  d Ewald  =-0.3980803E+00 0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.169686    0.959238
  FORCE total and by dimension   16.614495    4.092221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.741658  see above
  kinetic energy EKIN   =        11.547159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.194498 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.3329: real time      0.3760
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135936.14 KBytes
  max/ min on nodes  :       7010.56       4319.97

    ORTHCH:  cpu time      0.3408: real time      0.3428
     LOOP+:  cpu time     11.2768: real time     11.4030


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8175: real time      3.8426
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9530: real time      3.9790

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9242760E-02  (-0.2622803E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0205709 magnetization 

  free energy =  -0.180073239973E+04  energy without entropy=  -0.180073239973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.1976: real time      1.2058
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8171: real time      1.8289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1611332E-02  (-0.1668117E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0212498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  0.5689

  free energy =  -0.180073401106E+04  energy without entropy=  -0.180073401106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.4132: real time      1.4232
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0351: real time      2.0489

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3584549E-03  (-0.3586523E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0215297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596  0.6596

  free energy =  -0.180073436952E+04  energy without entropy=  -0.180073436952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.0220: real time      1.0349
    ORTHCH:  cpu time      0.1577: real time      0.1584
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6180

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2962643E-04  (-0.4369155E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0215297 magnetization 

  free energy =  -0.180073439914E+04  energy without entropy=  -0.180073439914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0993: real time      0.0996
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.6796: real time      0.6840
    FORCOR:  cpu time      0.1016: real time      0.1028
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.73439914 eV

  energy  without entropy=    -1800.73439914  energy(sigma->0) =    -1800.73439914
 
 d Force =-0.7570416E-02[-0.603E-01, 0.452E-01]  d Energy =-0.7258379E-02-0.312E-03
 d Force =-0.5059235E+00[-0.750E+00,-0.261E+00]  d Ewald  =-0.5059461E+00 0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0877


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.150043    0.961011
  FORCE total and by dimension   16.645206    4.082444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.734399  see above
  kinetic energy EKIN   =        11.539525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.194874 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.439
 mean temperature <T/S>/<1/S>  :   295.439

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3477: real time      0.3875
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135934.98 KBytes
  max/ min on nodes  :       7009.74       4318.94

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1681: real time     11.2992


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0140: real time      4.0418
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1425: real time      4.1712

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2774604E-01  (-0.2410047E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0163264 magnetization 

  free energy =  -0.180070662348E+04  energy without entropy=  -0.180070662348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3501: real time      0.3525
  RMM-DIIS:  cpu time      1.1941: real time      1.2022
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8156: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656402E-02  (-0.1742308E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0164836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.180070827988E+04  energy without entropy=  -0.180070827988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3550: real time      0.3572
  RMM-DIIS:  cpu time      1.4251: real time      1.4352
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0498: real time      2.0635

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4041842E-03  (-0.4037179E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0164111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605  0.6605

  free energy =  -0.180070868407E+04  energy without entropy=  -0.180070868407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0903
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      0.9802: real time      0.9872
    ORTHCH:  cpu time      0.1356: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5683: real time      1.5831

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2532165E-04  (-0.4522425E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0164111 magnetization 

  free energy =  -0.180070870939E+04  energy without entropy=  -0.180070870939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.7254: real time      0.7297
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.70870939 eV

  energy  without entropy=    -1800.70870939  energy(sigma->0) =    -1800.70870939
 
 d Force =-0.2606133E-01[-0.787E-01, 0.266E-01]  d Energy =-0.2568976E-01-0.372E-03
 d Force =-0.5983360E+00[-0.848E+00,-0.349E+00]  d Ewald  =-0.5983204E+00-0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.1083


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.107880    0.965448
  FORCE total and by dimension   16.722043    4.049698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.708709  see above
  kinetic energy EKIN   =        11.513485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195225 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3378: real time      0.3760
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135931.42 KBytes
  max/ min on nodes  :       7008.26       4319.03

    ORTHCH:  cpu time      0.3409: real time      0.3430
     LOOP+:  cpu time     11.3481: real time     11.4833


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8052: real time      3.8316
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9349: real time      3.9622

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4606705E-01  (-0.3192255E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0112921 magnetization 

  free energy =  -0.180066261702E+04  energy without entropy=  -0.180066261702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3528: real time      0.3550
  RMM-DIIS:  cpu time      1.2162: real time      1.2245
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0722: real time      0.0725
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8554: real time      1.8673

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1925291E-02  (-0.1996785E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0117800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5533
  0.5533

  free energy =  -0.180066454231E+04  energy without entropy=  -0.180066454231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.4146: real time      1.4249
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0368: real time      2.0508

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4547441E-03  (-0.4526807E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0119189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620  0.6620

  free energy =  -0.180066499705E+04  energy without entropy=  -0.180066499705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.0005: real time      1.0112
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5623: real time      1.5763

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3565490E-04  (-0.5291089E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0119189 magnetization 

  free energy =  -0.180066503271E+04  energy without entropy=  -0.180066503271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6832
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66503271 eV

  energy  without entropy=    -1800.66503271  energy(sigma->0) =    -1800.66503271
 
 d Force =-0.4406885E-01[-0.965E-01, 0.838E-02]  d Energy =-0.4367668E-01-0.392E-03
 d Force =-0.6676077E+00[-0.920E+00,-0.415E+00]  d Ewald  =-0.6675574E+00-0.503E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.043243    0.972719
  FORCE total and by dimension   16.847985    3.993992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.665033  see above
  kinetic energy EKIN   =        11.469529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195503 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3321: real time      0.3824
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.78 KBytes
  max/ min on nodes  :       7004.80       4320.28

    ORTHCH:  cpu time      0.3372: real time      0.3394
     LOOP+:  cpu time     11.0907: real time     11.2199


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.9214: real time      3.9479
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0528: real time      4.0801

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6213441E-01  (-0.2713071E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0078677 magnetization 

  free energy =  -0.180060286264E+04  energy without entropy=  -0.180060286264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      1.2284: real time      1.2374
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0828: real time      0.0831
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8784: real time      1.8910

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766033E-02  (-0.1846619E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0077761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5580
  0.5580

  free energy =  -0.180060462867E+04  energy without entropy=  -0.180060462867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3484: real time      0.3514
  RMM-DIIS:  cpu time      1.4198: real time      1.4299
    ORTHCH:  cpu time      0.1390: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0384: real time      2.0532

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4247564E-03  (-0.4227480E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0075809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919  0.6919

  free energy =  -0.180060505343E+04  energy without entropy=  -0.180060505343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4068: real time      0.4097
  RMM-DIIS:  cpu time      0.9957: real time      1.0091
    ORTHCH:  cpu time      0.1369: real time      0.1376
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.6135: real time      1.6309

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2796906E-04  (-0.4938540E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0075809 magnetization 

  free energy =  -0.180060508140E+04  energy without entropy=  -0.180060508140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6790: real time      0.6829
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.60508140 eV

  energy  without entropy=    -1800.60508140  energy(sigma->0) =    -1800.60508140
 
 d Force =-0.6037232E-01[-0.112E+00,-0.852E-02]  d Energy =-0.5995131E-01-0.421E-03
 d Force =-0.7062800E+00[-0.961E+00,-0.452E+00]  d Ewald  =-0.7062076E+00-0.724E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.963322    0.982427
  FORCE total and by dimension   17.016129    3.921931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.605081  see above
  kinetic energy EKIN   =        11.409357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195724 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3352: real time      0.3822
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135939.83 KBytes
  max/ min on nodes  :       7004.66       4321.62

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.2912: real time     11.4223


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9099: real time      3.9355
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0386: real time      4.0651

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7543130E-01  (-0.2470861E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0039949 magnetization 

  free energy =  -0.180052962213E+04  energy without entropy=  -0.180052962213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3499: real time      0.3523
  RMM-DIIS:  cpu time      1.1937: real time      1.2022
    ORTHCH:  cpu time      0.1568: real time      0.1617
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0708: real time      0.0711
    MIXING:  cpu time      0.0057: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.8496: real time      1.8673

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1692969E-02  (-0.1751366E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0040535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

  free energy =  -0.180053131510E+04  energy without entropy=  -0.180053131510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0705
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.4437: real time      0.4473
  RMM-DIIS:  cpu time      1.4476: real time      1.4577
    ORTHCH:  cpu time      0.1364: real time      0.1369
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1714: real time      2.1868

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4080276E-03  (-0.4060160E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0039868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.180053172313E+04  energy without entropy=  -0.180053172313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      0.9897: real time      0.9970
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5505: real time      1.5612

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3089527E-04  (-0.4702461E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0039868 magnetization 

  free energy =  -0.180053175402E+04  energy without entropy=  -0.180053175402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.7202: real time      0.7256
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53175402 eV

  energy  without entropy=    -1800.53175402  energy(sigma->0) =    -1800.53175402
 
 d Force =-0.7374233E-01[-0.125E+00,-0.226E-01]  d Energy =-0.7332738E-01-0.415E-03
 d Force =-0.7074072E+00[-0.962E+00,-0.453E+00]  d Ewald  =-0.7073114E+00-0.959E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.869528    0.994204
  FORCE total and by dimension   17.220120    3.834921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.531754  see above
  kinetic energy EKIN   =        11.335895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195860 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.3399: real time      0.3719
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135938.52 KBytes
  max/ min on nodes  :       7005.77       4324.10

    ORTHCH:  cpu time      0.3397: real time      0.3416
     LOOP+:  cpu time     11.3649: real time     11.4908


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9634: real time      3.9889
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0949: real time      4.1213

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8471801E-01  (-0.2950876E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0012145 magnetization 

  free energy =  -0.180044700512E+04  energy without entropy=  -0.180044700512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0967
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.1907: real time      1.1992
    ORTHCH:  cpu time      0.1383: real time      0.1388
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8466: real time      1.8608

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1699038E-02  (-0.1762942E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0008805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.180044870416E+04  energy without entropy=  -0.180044870416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.4167: real time      1.4269
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0373: real time      2.0512

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3710813E-03  (-0.3683052E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0006677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009  0.7009

  free energy =  -0.180044907524E+04  energy without entropy=  -0.180044907524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      0.9850: real time      0.9922
    ORTHCH:  cpu time      0.1392: real time      0.1436
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5471: real time      1.5614

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2981152E-04  (-0.4646391E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0006677 magnetization 

  free energy =  -0.180044910505E+04  energy without entropy=  -0.180044910505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0588
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6826: real time      0.6867
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44910505 eV

  energy  without entropy=    -1800.44910505  energy(sigma->0) =    -1800.44910505
 
 d Force =-0.8305103E-01[-0.133E+00,-0.330E-01]  d Energy =-0.8264897E-01-0.402E-03
 d Force =-0.6654553E+00[-0.919E+00,-0.412E+00]  d Ewald  =-0.6653449E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.100320    1.007307
  FORCE total and by dimension   17.447075    3.743116
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.449105  see above
  kinetic energy EKIN   =        11.253182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195923 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3361: real time      0.3702
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135939.21 KBytes
  max/ min on nodes  :       7004.36       4325.74

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.2388: real time     11.3627


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9608: real time      3.9874
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0885: real time      0.0889
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1283: real time      4.1559

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8903561E-01  (-0.2557986E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9979894 magnetization 

  free energy =  -0.180036003963E+04  energy without entropy=  -0.180036003963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3700: real time      0.3723
  RMM-DIIS:  cpu time      1.2284: real time      1.2368
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8670: real time      1.8792

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775660E-02  (-0.1829914E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9980050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.180036181528E+04  energy without entropy=  -0.180036181528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3481: real time      0.3505
  RMM-DIIS:  cpu time      1.4195: real time      1.4296
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0374: real time      2.0513

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4353312E-03  (-0.4310744E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9979889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690  0.6690

  free energy =  -0.180036225062E+04  energy without entropy=  -0.180036225062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      0.9919: real time      1.0050
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5516: real time      1.5681

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3845821E-04  (-0.4854038E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9979889 magnetization 

  free energy =  -0.180036228907E+04  energy without entropy=  -0.180036228907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6845
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36228907 eV

  energy  without entropy=    -1800.36228907  energy(sigma->0) =    -1800.36228907
 
 d Force =-0.8716987E-01[-0.136E+00,-0.385E-01]  d Energy =-0.8681597E-01-0.354E-03
 d Force =-0.5766501E+00[-0.829E+00,-0.325E+00]  d Ewald  =-0.5765321E+00-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.412247    1.020849
  FORCE total and by dimension   17.681618    3.644179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.362289  see above
  kinetic energy EKIN   =        11.166384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195905 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3313: real time      0.3868
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.05 KBytes
  max/ min on nodes  :       7003.48       4326.45

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.2873: real time     11.4246


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9340: real time      3.9627
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0677: real time      4.0975

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8763762E-01  (-0.2950357E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9961430 magnetization 

  free energy =  -0.180027461300E+04  energy without entropy=  -0.180027461300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0823
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3466: real time      0.3486
  RMM-DIIS:  cpu time      1.1930: real time      1.2014
    ORTHCH:  cpu time      0.1393: real time      0.1408
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8308: real time      1.8436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1912643E-02  (-0.1974789E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9957492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6257
  0.6257

  free energy =  -0.180027652564E+04  energy without entropy=  -0.180027652564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.4243: real time      1.4344
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0475: real time      2.0614

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4582756E-03  (-0.4544152E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9954762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172  0.6172

  free energy =  -0.180027698391E+04  energy without entropy=  -0.180027698391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4867: real time      0.4937
  RMM-DIIS:  cpu time      1.0426: real time      1.0567
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7396: real time      1.7618

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3783237E-04  (-0.5176782E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -31.9954762 magnetization 

  free energy =  -0.180027702175E+04  energy without entropy=  -0.180027702175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6801: real time      0.6845
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27702175 eV

  energy  without entropy=    -1800.27702175  energy(sigma->0) =    -1800.27702175
 
 d Force =-0.8561549E-01[-0.133E+00,-0.383E-01]  d Energy =-0.8526733E-01-0.348E-03
 d Force =-0.4396292E+00[-0.689E+00,-0.190E+00]  d Ewald  =-0.4395037E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.702023    1.033328
  FORCE total and by dimension   17.897759    3.542119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.277022  see above
  kinetic energy EKIN   =        11.081132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195890 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.3348: real time      0.3797
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135936.23 KBytes
  max/ min on nodes  :       7002.99       4325.73

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.3936: real time     11.5291


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8653: real time      3.8914
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9950: real time      4.0220

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8031950E-01  (-0.2808927E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9938855 magnetization 

  free energy =  -0.180019666442E+04  energy without entropy=  -0.180019666442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0632
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.1930: real time      1.2016
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8297

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655132E-02  (-0.1705674E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9937955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  0.5511

  free energy =  -0.180019831955E+04  energy without entropy=  -0.180019831955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0104: real time      0.0105
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.4424: real time      1.4533
    ORTHCH:  cpu time      0.1605: real time      0.1612
       DOS:  cpu time      0.0076: real time      0.0077
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0900: real time      2.1047

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3743142E-03  (-0.3712767E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9936981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593  0.6593

  free energy =  -0.180019869386E+04  energy without entropy=  -0.180019869386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0811
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.4395: real time      0.4419
  RMM-DIIS:  cpu time      0.9766: real time      0.9878
    ORTHCH:  cpu time      0.1206: real time      0.1455
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6318: real time      1.6710

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3046326E-04  (-0.4495322E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9936981 magnetization 

  free energy =  -0.180019872433E+04  energy without entropy=  -0.180019872433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6802: real time      0.6843
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19872433 eV

  energy  without entropy=    -1800.19872433  energy(sigma->0) =    -1800.19872433
 
 d Force =-0.7866187E-01[-0.125E+00,-0.325E-01]  d Energy =-0.7829742E-01-0.364E-03
 d Force =-0.2559179E+00[-0.503E+00,-0.888E-02]  d Ewald  =-0.2557861E+00-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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     4.960861    1.043766
  FORCE total and by dimension   18.078558    3.616209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.198724  see above
  kinetic energy EKIN   =        11.002786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.195938 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3345: real time      0.3827
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.67 KBytes
  max/ min on nodes  :       7001.62       4328.61

    ORTHCH:  cpu time      0.3715: real time      0.3737
     LOOP+:  cpu time     11.2723: real time     11.4554


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8500: real time      4.4119
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9803: real time      4.5430

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6883697E-01  (-0.3212738E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9929283 magnetization 

  free energy =  -0.180012985689E+04  energy without entropy=  -0.180012985689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3735: real time      0.3759
  RMM-DIIS:  cpu time      1.1839: real time      1.1925
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8297: real time      1.8421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1780393E-02  (-0.1867403E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9923162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5650
  0.5650

  free energy =  -0.180013163729E+04  energy without entropy=  -0.180013163729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.4096: real time      1.4199
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0309: real time      2.0449

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3801345E-03  (-0.3788487E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9920048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  0.7538  0.7538

  free energy =  -0.180013201742E+04  energy without entropy=  -0.180013201742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.1269
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3630: real time      0.3655
  RMM-DIIS:  cpu time      1.0285: real time      1.0375
    ORTHCH:  cpu time      0.1213: real time      0.3806
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6187: real time      1.9228

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2549447E-04  (-0.5372941E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9920048 magnetization 

  free energy =  -0.180013204291E+04  energy without entropy=  -0.180013204291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6844
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13204291 eV

  energy  without entropy=    -1800.13204291  energy(sigma->0) =    -1800.13204291
 
 d Force =-0.6700679E-01[-0.112E+00,-0.219E-01]  d Energy =-0.6668141E-01-0.325E-03
 d Force =-0.3011350E-01[-0.275E+00, 0.215E+00]  d Ewald  =-0.2997747E-01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.165053    1.050898
  FORCE total and by dimension   18.202094    3.767419
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132043  see above
  kinetic energy EKIN   =        10.936008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.196034 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3467: real time      0.3584
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135934.54 KBytes
  max/ min on nodes  :       7000.97       4327.38

    ORTHCH:  cpu time      0.3401: real time      0.3422
     LOOP+:  cpu time     11.1788: real time     12.0960


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8848: real time      3.9103
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0177: real time      4.0441

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5421538E-01  (-0.2686274E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9910063 magnetization 

  free energy =  -0.180007780204E+04  energy without entropy=  -0.180007780204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.1957: real time      1.2040
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1891096E-02  (-0.1945653E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9910480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556

  free energy =  -0.180007969313E+04  energy without entropy=  -0.180007969313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.4173: real time      1.4272
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0392: real time      2.0528

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4832655E-03  (-0.4770614E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9911030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799  0.6799

  free energy =  -0.180008017640E+04  energy without entropy=  -0.180008017640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0886
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.0092: real time      1.0162
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5972: real time      1.6103

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3774322E-04  (-0.5375343E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9911030 magnetization 

  free energy =  -0.180008021414E+04  energy without entropy=  -0.180008021414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6837
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08021414 eV

  energy  without entropy=    -1800.08021414  energy(sigma->0) =    -1800.08021414
 
 d Force =-0.5211136E-01[-0.969E-01,-0.737E-02]  d Energy =-0.5182877E-01-0.283E-03
 d Force = 0.2306670E+00[-0.133E-01, 0.475E+00]  d Ewald  = 0.2308061E+00-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.304198    1.053968
  FORCE total and by dimension   18.255257    3.881043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.080214  see above
  kinetic energy EKIN   =        10.884008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.196206 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   289.922
 mean temperature <T/S>/<1/S>  :   289.922

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3523: real time      0.3694
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135941.73 KBytes
  max/ min on nodes  :       6998.71       4326.48

    ORTHCH:  cpu time      0.3402: real time      0.3422
     LOOP+:  cpu time     11.1931: real time     11.2891


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0502: real time      4.0758
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1785: real time      4.2051

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3785506E-01  (-0.3015828E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9904818 magnetization 

  free energy =  -0.180004232133E+04  energy without entropy=  -0.180004232133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3509: real time      0.3538
  RMM-DIIS:  cpu time      1.1926: real time      1.2010
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8143: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1840412E-02  (-0.1905703E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9902772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.180004416175E+04  energy without entropy=  -0.180004416175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4130: real time      0.4158
  RMM-DIIS:  cpu time      1.4581: real time      1.4718
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1398: real time      2.1578

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4591145E-03  (-0.4550846E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9902584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482  0.6482

  free energy =  -0.180004462086E+04  energy without entropy=  -0.180004462086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      0.9871: real time      1.0012
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5499: real time      1.5674

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3464678E-04  (-0.5290025E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9902584 magnetization 

  free energy =  -0.180004465551E+04  energy without entropy=  -0.180004465551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6798: real time      0.6837
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04465551 eV

  energy  without entropy=    -1800.04465551  energy(sigma->0) =    -1800.04465551
 
 d Force =-0.3587225E-01[-0.806E-01, 0.882E-02]  d Energy =-0.3555863E-01-0.314E-03
 d Force = 0.5167802E+00[ 0.273E+00, 0.761E+00]  d Ewald  = 0.5169245E+00-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     5.367421    1.052591
  FORCE total and by dimension   18.231403    3.951813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.044656  see above
  kinetic energy EKIN   =        10.848116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.196540 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.3382: real time      0.3718
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.11 KBytes
  max/ min on nodes  :       6997.15       4327.62

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.3945: real time     11.5387


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8954: real time      3.9538
       DOS:  cpu time      0.0082: real time      0.0084
    CHARGE:  cpu time      0.0690: real time      0.0694
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0434: real time      4.1032

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2195466E-01  (-0.3199107E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9896046 magnetization 

  free energy =  -0.180002266620E+04  energy without entropy=  -0.180002266620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      1.2032: real time      1.2114
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8266: real time      1.8385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638641E-02  (-0.1700114E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9899178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.180002430484E+04  energy without entropy=  -0.180002430484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.4151: real time      1.4251
    ORTHCH:  cpu time      0.1389: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0507

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3720553E-03  (-0.3661228E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9901416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.180002467690E+04  energy without entropy=  -0.180002467690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      0.9807: real time      0.9937
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5627: real time      1.5791

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3370691E-04  (-0.4631795E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9901416 magnetization 

  free energy =  -0.180002471061E+04  energy without entropy=  -0.180002471061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6798: real time      0.6839
    FORCOR:  cpu time      0.1073: real time      0.1077
    FORHAR:  cpu time      0.0597: real time      0.0599
    MIXING:  cpu time      0.0070: real time      0.0070
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02471061 eV

  energy  without entropy=    -1800.02471061  energy(sigma->0) =    -1800.02471061
 
 d Force =-0.2029034E-01[-0.655E-01, 0.249E-01]  d Energy =-0.1994490E-01-0.345E-03
 d Force = 0.8176606E+00[ 0.572E+00, 0.106E+01]  d Ewald  = 0.8178097E+00-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.337720    1.046823
  FORCE total and by dimension   18.131505    3.966143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.024711  see above
  kinetic energy EKIN   =        10.827674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.197036 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3542: real time      0.3939
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135926.49 KBytes
  max/ min on nodes  :       6997.50       4328.99

    ORTHCH:  cpu time      0.3395: real time      0.3414
     LOOP+:  cpu time     11.2203: real time     11.3747


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7961: real time      3.8208
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9259: real time      3.9516

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9192752E-02  (-0.2519837E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9901830 magnetization 

  free energy =  -0.180001548415E+04  energy without entropy=  -0.180001548415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.1878: real time      1.1962
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8212

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1474619E-02  (-0.1556667E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9901909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.180001695877E+04  energy without entropy=  -0.180001695877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.4109: real time      1.4215
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0322: real time      2.0464

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3355660E-03  (-0.3332257E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9902897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737  0.6737

  free energy =  -0.180001729433E+04  energy without entropy=  -0.180001729433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0629
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3531: real time      0.3551
  RMM-DIIS:  cpu time      0.9823: real time      0.9896
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5466: real time      1.5603

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2474712E-04  (-0.4253787E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9902897 magnetization 

  free energy =  -0.180001731908E+04  energy without entropy=  -0.180001731908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6990: real time      0.7035
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01731908 eV

  energy  without entropy=    -1800.01731908  energy(sigma->0) =    -1800.01731908
 
 d Force =-0.7637675E-02[-0.541E-01, 0.388E-01]  d Energy =-0.7391527E-02-0.246E-03
 d Force = 0.1122397E+01[ 0.874E+00, 0.137E+01]  d Ewald  = 0.1122540E+01-0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     5.220476    1.037482
  FORCE total and by dimension   17.969715    3.926146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.017319  see above
  kinetic energy EKIN   =        10.819780
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.197539 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.3652: real time      0.3769
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135915.74 KBytes
  max/ min on nodes  :       6994.00       4331.72

    ORTHCH:  cpu time      0.3369: real time      0.3387
     LOOP+:  cpu time     11.0845: real time     11.1741


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8336: real time      3.8610
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9654: real time      3.9937

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1580978E-02  (-0.2537916E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9901208 magnetization 

  free energy =  -0.180001571335E+04  energy without entropy=  -0.180001571335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.1887: real time      1.1972
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8105: real time      1.8227

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688179E-02  (-0.1766623E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9907223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6197
  0.6197

  free energy =  -0.180001740153E+04  energy without entropy=  -0.180001740153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.4160: real time      1.4262
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0373: real time      2.0512

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4415748E-03  (-0.4388268E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9911502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.6912  0.6912

  free energy =  -0.180001784311E+04  energy without entropy=  -0.180001784311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.0041: real time      1.0180
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5636: real time      1.5808

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2976582E-04  (-0.4880362E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9911502 magnetization 

  free energy =  -0.180001787287E+04  energy without entropy=  -0.180001787287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6798: real time      0.6842
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01787287 eV

  energy  without entropy=    -1800.01787287  energy(sigma->0) =    -1800.01787287
 
 d Force = 0.2639255E-03[-0.477E-01, 0.482E-01]  d Energy = 0.5537950E-03-0.290E-03
 d Force = 0.1421058E+01[ 0.117E+01, 0.167E+01]  d Ewald  = 0.1421200E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.008184    1.025601
  FORCE total and by dimension   17.763932    3.828005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.017873  see above
  kinetic energy EKIN   =        10.819714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.198158 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.3361: real time      0.3778
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135913.09 KBytes
  max/ min on nodes  :       6994.50       4332.67

    ORTHCH:  cpu time      0.4062: real time      0.4082
     LOOP+:  cpu time     11.1491: real time     11.2762


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9939: real time      4.0197
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1235: real time      4.1502

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6175246E-03  (-0.3174250E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9915841 magnetization 

  free energy =  -0.180001846063E+04  energy without entropy=  -0.180001846063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      1.1946: real time      1.2031
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8179: real time      1.8301

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757957E-02  (-0.1843823E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9920029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6086
  0.6086

  free energy =  -0.180002021859E+04  energy without entropy=  -0.180002021859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4645: real time      1.4752
    ORTHCH:  cpu time      0.1338: real time      0.1345
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0814: real time      2.0956

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4422402E-03  (-0.4416812E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9923772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036  0.7036

  free energy =  -0.180002066083E+04  energy without entropy=  -0.180002066083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      0.9939: real time      1.0072
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5540: real time      1.5708

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2673620E-04  (-0.5151670E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9923772 magnetization 

  free energy =  -0.180002068757E+04  energy without entropy=  -0.180002068757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6805: real time      0.6845
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02068757 eV

  energy  without entropy=    -1800.02068757  energy(sigma->0) =    -1800.02068757
 
 d Force = 0.2563610E-02[-0.468E-01, 0.519E-01]  d Energy = 0.2814692E-02-0.251E-03
 d Force = 0.1705359E+01[ 0.145E+01, 0.196E+01]  d Ewald  = 0.1705500E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: 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     4.717228    1.012858
  FORCE total and by dimension   17.543212    3.676576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.020688  see above
  kinetic energy EKIN   =        10.821925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.198763 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.3363: real time      0.3703
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.90 KBytes
  max/ min on nodes  :       6994.34       4330.45

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     11.2854: real time     11.4158


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7527: real time      3.7771
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8842: real time      3.9096

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2799757E-02  (-0.3319984E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9934077 magnetization 

  free energy =  -0.180001786107E+04  energy without entropy=  -0.180001786107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0911
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      1.2000: real time      1.2084
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8453: real time      1.8578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610849E-02  (-0.1678925E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9941216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5765
  0.5765

  free energy =  -0.180001947192E+04  energy without entropy=  -0.180001947192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3866: real time      0.3887
  RMM-DIIS:  cpu time      1.4849: real time      1.4955
    ORTHCH:  cpu time      0.1377: real time      0.1389
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1405: real time      2.1553

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3810076E-03  (-0.3794240E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9945664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.180001985293E+04  energy without entropy=  -0.180001985293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3519: real time      0.3540
  RMM-DIIS:  cpu time      0.9818: real time      0.9943
    ORTHCH:  cpu time      0.1483: real time      0.1490
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5557: real time      1.5717

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2568788E-04  (-0.4665977E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9945664 magnetization 

  free energy =  -0.180001987862E+04  energy without entropy=  -0.180001987862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0907: real time      0.0928
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7204: real time      0.7248
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01987862 eV

  energy  without entropy=    -1800.01987862  energy(sigma->0) =    -1800.01987862
 
 d Force =-0.1021627E-02[-0.520E-01, 0.500E-01]  d Energy =-0.8089496E-03-0.213E-03
 d Force = 0.1969675E+01[ 0.171E+01, 0.223E+01]  d Ewald  = 0.1969809E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.354937    1.000711
  FORCE total and by dimension   17.332820    3.476211
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.019879  see above
  kinetic energy EKIN   =        10.820573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199306 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.3334: real time      0.3819
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135915.83 KBytes
  max/ min on nodes  :       6992.85       4331.03

    ORTHCH:  cpu time      0.3394: real time      0.3414
     LOOP+:  cpu time     11.2054: real time     11.3370


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7425: real time      3.7667
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8720: real time      3.8972

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1200383E-01  (-0.3201105E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9963421 magnetization 

  free energy =  -0.180000784910E+04  energy without entropy=  -0.180000784910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.1952: real time      1.2035
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697026E-02  (-0.1774419E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9969448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  0.5817

  free energy =  -0.180000954612E+04  energy without entropy=  -0.180000954612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.4694: real time      1.4802
    ORTHCH:  cpu time      0.1542: real time      0.1550
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1067: real time      2.1213

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4003642E-03  (-0.3972151E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9974138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839  0.6839

  free energy =  -0.180000994649E+04  energy without entropy=  -0.180000994649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      0.9932: real time      1.0059
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5547: real time      1.5707

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2602048E-04  (-0.4934100E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9974138 magnetization 

  free energy =  -0.180000997251E+04  energy without entropy=  -0.180000997251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6804: real time      0.6843
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00997251 eV

  energy  without entropy=    -1800.00997251  energy(sigma->0) =    -1800.00997251
 
 d Force =-0.1012627E-01[-0.624E-01, 0.421E-01]  d Energy =-0.9906108E-02-0.220E-03
 d Force = 0.2210729E+01[ 0.195E+01, 0.247E+01]  d Ewald  = 0.2210855E+01-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.934988    0.990667
  FORCE total and by dimension   17.158857    3.314906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.009973  see above
  kinetic energy EKIN   =        10.810183
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199790 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.3348: real time      0.3744
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135910.73 KBytes
  max/ min on nodes  :       6991.02       4329.23

    ORTHCH:  cpu time      0.3406: real time      0.3425
     LOOP+:  cpu time     11.0595: real time     11.1780


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.7784: real time      3.8027
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9083: real time      3.9335

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2562592E-01  (-0.2886614E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0000173 magnetization 

  free energy =  -0.179998432056E+04  energy without entropy=  -0.179998432056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3477: real time      0.3503
  RMM-DIIS:  cpu time      1.1971: real time      1.2056
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8355: real time      1.8481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766693E-02  (-0.1837710E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0007011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830

  free energy =  -0.179998608726E+04  energy without entropy=  -0.179998608726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.4220: real time      1.4324
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0426: real time      2.0566

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4695005E-03  (-0.4686207E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0011022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668  0.6668

  free energy =  -0.179998655676E+04  energy without entropy=  -0.179998655676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.0098: real time      1.0235
    ORTHCH:  cpu time      0.1354: real time      0.1362
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5694: real time      1.5867

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3234560E-04  (-0.5307909E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0011022 magnetization 

  free energy =  -0.179998658910E+04  energy without entropy=  -0.179998658910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6784: real time      0.6825
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98658910 eV

  energy  without entropy=    -1799.98658910  energy(sigma->0) =    -1799.98658910
 
 d Force =-0.2354252E-01[-0.767E-01, 0.297E-01]  d Energy =-0.2338340E-01-0.159E-03
 d Force = 0.2427839E+01[ 0.216E+01, 0.269E+01]  d Ewald  = 0.2427960E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481430    0.984173
  FORCE total and by dimension   17.046369    3.207052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.986589  see above
  kinetic energy EKIN   =        10.786475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200114 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3377: real time      0.3701
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135909.23 KBytes
  max/ min on nodes  :       6989.40       4327.43

    ORTHCH:  cpu time      0.3356: real time      0.3380
     LOOP+:  cpu time     11.0593: real time     11.1797


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      4.0495: real time      4.0761
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1802: real time      4.2077

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4142025E-01  (-0.3731503E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0047775 magnetization 

  free energy =  -0.179994513651E+04  energy without entropy=  -0.179994513651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0641
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.2277: real time      1.2365
    ORTHCH:  cpu time      0.1330: real time      0.1336
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8499: real time      1.8653

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759912E-02  (-0.1845749E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0051745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.179994689642E+04  energy without entropy=  -0.179994689642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0287: real time      0.0288
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4278: real time      1.4380
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0651: real time      2.0790

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4348036E-03  (-0.4329733E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0055084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.179994733122E+04  energy without entropy=  -0.179994733122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3451: real time      0.3473
  RMM-DIIS:  cpu time      0.9923: real time      0.9995
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5487: real time      1.5594

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2829133E-04  (-0.5043596E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0055084 magnetization 

  free energy =  -0.179994735952E+04  energy without entropy=  -0.179994735952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6838
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94735952 eV

  energy  without entropy=    -1799.94735952  energy(sigma->0) =    -1799.94735952
 
 d Force =-0.3939053E-01[-0.928E-01, 0.140E-01]  d Energy =-0.3922959E-01-0.161E-03
 d Force = 0.2621588E+01[ 0.235E+01, 0.289E+01]  d Ewald  = 0.2621701E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0896


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.323069    0.981906
  FORCE total and by dimension   17.007113    3.042761
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.947360  see above
  kinetic energy EKIN   =        10.747035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200324 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3372: real time      0.3717
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135909.38 KBytes
  max/ min on nodes  :       6989.52       4327.34

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.3557: real time     11.4823


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9832: real time      4.0080
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1145: real time      4.1402

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5761384E-01  (-0.3469938E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0096753 magnetization 

  free energy =  -0.179988971738E+04  energy without entropy=  -0.179988971738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.1925: real time      1.2010
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1743101E-02  (-0.1821004E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0103944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

  free energy =  -0.179989146048E+04  energy without entropy=  -0.179989146048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.4479: real time      1.4603
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0669: real time      2.0829

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4273981E-03  (-0.4245145E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0108367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656  0.6656

  free energy =  -0.179989188788E+04  energy without entropy=  -0.179989188788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3521: real time      0.3542
  RMM-DIIS:  cpu time      1.0109: real time      1.0185
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5731: real time      1.5842

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3250060E-04  (-0.5028184E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0108367 magnetization 

  free energy =  -0.179989192038E+04  energy without entropy=  -0.179989192038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7285: real time      0.7330
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.89192038 eV

  energy  without entropy=    -1799.89192038  energy(sigma->0) =    -1799.89192038
 
 d Force =-0.5557050E-01[-0.109E+00,-0.243E-02]  d Energy =-0.5543913E-01-0.131E-03
 d Force = 0.2794084E+01[ 0.252E+01, 0.306E+01]  d Ewald  = 0.2794186E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.315793    0.983995
  FORCE total and by dimension   17.043293    3.300701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.891920  see above
  kinetic energy EKIN   =        10.691532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200389 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   279.420
 mean temperature <T/S>/<1/S>  :   279.420

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3471: real time      0.3899
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135914.45 KBytes
  max/ min on nodes  :       6989.60       4327.19

    ORTHCH:  cpu time      0.3369: real time      0.3387
     LOOP+:  cpu time     11.3315: real time     11.4518


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8022: real time      3.8266
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0551: real time      0.0555
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9311: real time      3.9564

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7219313E-01  (-0.2771794E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0163215 magnetization 

  free energy =  -0.179981969475E+04  energy without entropy=  -0.179981969475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0622
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.1887: real time      1.1970
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0584: real time      0.0586
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652602E-02  (-0.1718100E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0165559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.6024

  free energy =  -0.179982134735E+04  energy without entropy=  -0.179982134735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.4193: real time      1.4296
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0552

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4143168E-03  (-0.4137139E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0167731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339  0.6339

  free energy =  -0.179982176167E+04  energy without entropy=  -0.179982176167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1031: real time      0.1037
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3448: real time      0.3469
  RMM-DIIS:  cpu time      0.9911: real time      0.9988
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5908: real time      1.6018

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2964518E-04  (-0.4670344E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0167731 magnetization 

  free energy =  -0.179982179131E+04  energy without entropy=  -0.179982179131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0757: real time      0.0760
    FORLOC:  cpu time      0.0428: real time      0.0429
    FORNL :  cpu time      0.6834: real time      0.6875
    FORCOR:  cpu time      0.1448: real time      0.1453
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82179131 eV

  energy  without entropy=    -1799.82179131  energy(sigma->0) =    -1799.82179131
 
 d Force =-0.7022335E-01[-0.123E+00,-0.178E-01]  d Energy =-0.7012907E-01-0.943E-04
 d Force = 0.2947329E+01[ 0.268E+01, 0.322E+01]  d Ewald  = 0.2947438E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.1090


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.676886    0.990168
  FORCE total and by dimension   17.150216    3.662677
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.821791  see above
  kinetic energy EKIN   =        10.621479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200312 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3321: real time      0.3831
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135919.18 KBytes
  max/ min on nodes  :       6988.77       4325.91

    ORTHCH:  cpu time      0.3383: real time      0.3405
     LOOP+:  cpu time     11.1483: real time     11.3074


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.2968: real time      4.3375
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.4266: real time      4.4682

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8340913E-01  (-0.3207043E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0230460 magnetization 

  free energy =  -0.179973835253E+04  energy without entropy=  -0.179973835253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.1938: real time      1.2020
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8159: real time      1.8278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1636848E-02  (-0.1718975E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0234015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.179973998938E+04  energy without entropy=  -0.179973998938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3526
  RMM-DIIS:  cpu time      1.4247: real time      1.4352
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0496: real time      2.0637

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3953304E-03  (-0.3956004E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0236431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.179974038471E+04  energy without entropy=  -0.179974038471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3548: real time      0.3569
  RMM-DIIS:  cpu time      0.9798: real time      0.9910
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5490: real time      1.5635

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2438785E-04  (-0.4806352E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0236431 magnetization 

  free energy =  -0.179974040910E+04  energy without entropy=  -0.179974040910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6919: real time      0.7044
    FORCOR:  cpu time      0.1276: real time      0.1279
    FORHAR:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74040910 eV

  energy  without entropy=    -1799.74040910  energy(sigma->0) =    -1799.74040910
 
 d Force =-0.8149611E-01[-0.133E+00,-0.304E-01]  d Energy =-0.8138221E-01-0.114E-03
 d Force = 0.3082860E+01[ 0.281E+01, 0.335E+01]  d Ewald  = 0.3082962E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.009747    0.999599
  FORCE total and by dimension   17.313571    3.995728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.740409  see above
  kinetic energy EKIN   =        10.540228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200181 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3517: real time      0.3864
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135927.27 KBytes
  max/ min on nodes  :       6989.84       4323.88

    ORTHCH:  cpu time      0.3404: real time      0.3423
     LOOP+:  cpu time     11.6122: real time     11.7561


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.7959: real time      3.8217
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9253: real time      3.9521

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8997234E-01  (-0.2959536E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0305325 magnetization 

  free energy =  -0.179965041238E+04  energy without entropy=  -0.179965041237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      1.3397: real time      1.3487
    ORTHCH:  cpu time      0.1645: real time      0.1653
       DOS:  cpu time      0.0201: real time      0.0202
    CHARGE:  cpu time      0.0746: real time      0.0749
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0193: real time      2.0322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1625144E-02  (-0.1707817E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0307012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5817
  0.5817

  free energy =  -0.179965203752E+04  energy without entropy=  -0.179965203751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0654
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.4245: real time      0.4269
  RMM-DIIS:  cpu time      1.4561: real time      1.4672
    ORTHCH:  cpu time      0.1419: real time      0.1426
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1592: real time      2.1742

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4056061E-03  (-0.4062428E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0309289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170  0.7170

  free energy =  -0.179965244312E+04  energy without entropy=  -0.179965244312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0912
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3448: real time      0.3470
  RMM-DIIS:  cpu time      0.9857: real time      0.9933
    ORTHCH:  cpu time      0.1413: real time      0.1419
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5755: real time      1.5865

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2443710E-04  (-0.4848352E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0309289 magnetization 

  free energy =  -0.179965246756E+04  energy without entropy=  -0.179965246755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6808: real time      0.6851
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.65246756 eV

  energy  without entropy=    -1799.65246755  energy(sigma->0) =    -1799.65246756
 
 d Force =-0.8800518E-01[-0.138E+00,-0.384E-01]  d Energy =-0.8794154E-01-0.636E-04
 d Force = 0.3200853E+01[ 0.293E+01, 0.347E+01]  d Ewald  = 0.3200966E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.291961    1.010961
  FORCE total and by dimension   17.510357    4.277685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.652468  see above
  kinetic energy EKIN   =        10.452504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199963 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3314: real time      0.3826
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135934.93 KBytes
  max/ min on nodes  :       6989.48       4323.14

    ORTHCH:  cpu time      0.3354: real time      0.3374
     LOOP+:  cpu time     11.3794: real time     11.5189


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7537: real time      3.7798
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8826: real time      3.9098

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9116312E-01  (-0.3040067E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0383243 magnetization 

  free energy =  -0.179956128001E+04  energy without entropy=  -0.179956127989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3453: real time      0.3476
  RMM-DIIS:  cpu time      1.2670: real time      1.2765
    ORTHCH:  cpu time      0.1656: real time      0.1665
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9110: real time      1.9246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652641E-02  (-0.1725693E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0385609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.5908

  free energy =  -0.179956293265E+04  energy without entropy=  -0.179956293253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4200: real time      1.4310
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0384: real time      2.0533

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4157222E-03  (-0.4133394E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0386677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7025  0.7025

  free energy =  -0.179956334837E+04  energy without entropy=  -0.179956334825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3905: real time      0.3955
  RMM-DIIS:  cpu time      1.0044: real time      1.0123
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6223

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2873215E-04  (-0.4943655E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0386677 magnetization 

  free energy =  -0.179956337710E+04  energy without entropy=  -0.179956337699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.8134: real time      0.8180
    FORCOR:  cpu time      0.1072: real time      0.1076
    FORHAR:  cpu time      0.0547: real time      0.0549
    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  =     -1799.56337710 eV

  energy  without entropy=    -1799.56337699  energy(sigma->0) =    -1799.56337704
 
 d Force =-0.8913223E-01[-0.137E+00,-0.411E-01]  d Energy =-0.8909046E-01-0.418E-04
 d Force = 0.3299871E+01[ 0.303E+01, 0.357E+01]  d Ewald  = 0.3299999E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0824


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.510942    1.022687
  FORCE total and by dimension   17.713458    4.495876
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.563377  see above
  kinetic energy EKIN   =        10.363644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199733 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3837: real time      0.3979
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135930.13 KBytes
  max/ min on nodes  :       6988.48       4320.26

    ORTHCH:  cpu time      0.3992: real time      0.4013
     LOOP+:  cpu time     11.4019: real time     11.5018


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7062: real time      3.7298
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8359: real time      3.8604

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.8707659E-01  (-0.3478753E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0465487 magnetization 

  free energy =  -0.179947627177E+04  energy without entropy=  -0.179947627066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      1.1890: real time      1.1973
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8103: real time      1.8224

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730361E-02  (-0.1799467E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0467599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175

  free energy =  -0.179947800214E+04  energy without entropy=  -0.179947800097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4461: real time      0.4804
  RMM-DIIS:  cpu time      1.4338: real time      1.4438
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1487: real time      2.1944

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4078018E-03  (-0.4002681E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0469215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6910
  0.6910  0.6910

  free energy =  -0.179947840994E+04  energy without entropy=  -0.179947840880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      0.9918: real time      0.9991
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5507: real time      1.5627

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3518501E-04  (-0.5142034E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0469215 magnetization 

  free energy =  -0.179947844512E+04  energy without entropy=  -0.179947844401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7220: real time      0.7264
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47844512 eV

  energy  without entropy=    -1799.47844401  energy(sigma->0) =    -1799.47844456
 
 d Force =-0.8499890E-01[-0.131E+00,-0.385E-01]  d Energy =-0.8493198E-01-0.669E-04
 d Force = 0.3376960E+01[ 0.311E+01, 0.364E+01]  d Ewald  = 0.3377105E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.654837    1.033741
  FORCE total and by dimension   17.904916    4.638282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.478445  see above
  kinetic energy EKIN   =        10.278871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199574 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3474: real time      0.3588
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.55 KBytes
  max/ min on nodes  :       6987.12       4319.71

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.1057: real time     11.2230


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8601: real time      3.8849
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9883: real time      4.0139

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7848843E-01  (-0.2853831E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0546240 magnetization 

  free energy =  -0.179939992151E+04  energy without entropy=  -0.179939991337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3509: real time      0.3529
  RMM-DIIS:  cpu time      1.1936: real time      1.2019
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8143: real time      1.8260

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628700E-02  (-0.1694892E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0551012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  0.6264

  free energy =  -0.179940155021E+04  energy without entropy=  -0.179940154206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.4132: real time      1.4229
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0356: real time      2.0490

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4236205E-03  (-0.4163917E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0553318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456  0.6456

  free energy =  -0.179940197383E+04  energy without entropy=  -0.179940196575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3475: real time      0.3496
  RMM-DIIS:  cpu time      0.9689: real time      0.9762
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5271: real time      1.5401

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3276348E-04  (-0.4653765E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0553318 magnetization 

  free energy =  -0.179940200659E+04  energy without entropy=  -0.179940199853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6761: real time      0.6802
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.40200659 eV

  energy  without entropy=    -1799.40199853  energy(sigma->0) =    -1799.40200256
 
 d Force =-0.7657244E-01[-0.122E+00,-0.311E-01]  d Energy =-0.7643853E-01-0.134E-03
 d Force = 0.3427580E+01[ 0.316E+01, 0.369E+01]  d Ewald  = 0.3427746E+01-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.713836    1.043028
  FORCE total and by dimension   18.065773    4.694985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.402007  see above
  kinetic energy EKIN   =        10.202447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199560 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3491: real time      0.3603
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135928.39 KBytes
  max/ min on nodes  :       6987.26       4319.88

    ORTHCH:  cpu time      0.3389: real time      0.3410
     LOOP+:  cpu time     11.0837: real time     11.1709


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8926: real time      3.9196
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0220: real time      4.0498

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6727501E-01  (-0.3550514E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0634527 magnetization 

  free energy =  -0.179933469882E+04  energy without entropy=  -0.179933465366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0982
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4108: real time      0.4131
  RMM-DIIS:  cpu time      1.2271: real time      1.2355
    ORTHCH:  cpu time      0.1391: real time      0.1396
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9470: real time      1.9595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742526E-02  (-0.1818058E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0637739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515

  free energy =  -0.179933644135E+04  energy without entropy=  -0.179933639477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3499: real time      0.3524
  RMM-DIIS:  cpu time      1.4151: real time      1.4252
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0389: real time      2.0528

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4047238E-03  (-0.3953290E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0639896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  0.7052  0.7052

  free energy =  -0.179933684607E+04  energy without entropy=  -0.179933680020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3540: real time      0.3562
  RMM-DIIS:  cpu time      0.9893: real time      0.9965
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5553: real time      1.5659

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3766766E-04  (-0.5280678E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0639896 magnetization 

  free energy =  -0.179933688374E+04  energy without entropy=  -0.179933683840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0583
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6819: real time      0.6860
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.33688374 eV

  energy  without entropy=    -1799.33683840  energy(sigma->0) =    -1799.33686107
 
 d Force =-0.6523648E-01[-0.110E+00,-0.205E-01]  d Energy =-0.6512285E-01-0.114E-03
 d Force = 0.3446253E+01[ 0.318E+01, 0.371E+01]  d Ewald  = 0.3446440E+01-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     4.693810    1.050158
  FORCE total and by dimension   18.189278    4.671627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.336884  see above
  kinetic energy EKIN   =        10.137266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199617 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3270: real time      0.4452
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135919.44 KBytes
  max/ min on nodes  :       6987.81       4318.62

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2645: real time     11.4807


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9751: real time      4.0026
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1063: real time      4.1346

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5451177E-01  (-0.2590900E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0718685 magnetization 

  free energy =  -0.179928233430E+04  energy without entropy=  -0.179928213170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3531: real time      0.3553
  RMM-DIIS:  cpu time      1.1971: real time      1.2055
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8216: real time      1.8336

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1669358E-02  (-0.1745222E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0724334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.179928400366E+04  energy without entropy=  -0.179928380624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      1.4311: real time      1.4416
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0530: real time      2.0672

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4578791E-03  (-0.4525533E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0727413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731  0.6731

  free energy =  -0.179928446154E+04  energy without entropy=  -0.179928426296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3544: real time      0.3566
  RMM-DIIS:  cpu time      1.0397: real time      1.0518
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6061: real time      1.6215

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3285078E-04  (-0.4834711E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0727413 magnetization 

  free energy =  -0.179928449439E+04  energy without entropy=  -0.179928429591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6788: real time      0.6830
    FORCOR:  cpu time      0.1016: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.28449439 eV

  energy  without entropy=    -1799.28429591  energy(sigma->0) =    -1799.28439515
 
 d Force =-0.5251103E-01[-0.971E-01,-0.794E-02]  d Energy =-0.5238935E-01-0.122E-03
 d Force = 0.3427663E+01[ 0.316E+01, 0.370E+01]  d Ewald  = 0.3427867E+01-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.588568    1.054790
  FORCE total and by dimension   18.269492    4.561769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.284494  see above
  kinetic energy EKIN   =        10.084717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.199778 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3369: real time      0.3834
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135927.15 KBytes
  max/ min on nodes  :       6985.69       4318.59

    ORTHCH:  cpu time      0.3384: real time      0.3403
     LOOP+:  cpu time     11.2920: real time     11.4227


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.8348: real time      3.8594
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9627: real time      3.9881

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4206375E-01  (-0.3136830E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0811989 magnetization 

  free energy =  -0.179924239778E+04  energy without entropy=  -0.179924168628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3459: real time      0.3480
  RMM-DIIS:  cpu time      1.1925: real time      1.2011
    ORTHCH:  cpu time      0.1342: real time      0.1349
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8317: real time      1.8440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1661346E-02  (-0.1733621E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0815747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.179924405913E+04  energy without entropy=  -0.179924335184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.4211: real time      1.4311
    ORTHCH:  cpu time      0.1412: real time      0.1419
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0424: real time      2.0560

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4094912E-03  (-0.4039771E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0817955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856  0.6856

  free energy =  -0.179924446862E+04  energy without entropy=  -0.179924376777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4053: real time      0.4075
  RMM-DIIS:  cpu time      1.0287: real time      1.0360
    ORTHCH:  cpu time      0.1434: real time      0.1443
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6614

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3260336E-04  (-0.5001569E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0817955 magnetization 

  free energy =  -0.179924450122E+04  energy without entropy=  -0.179924380417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6801: real time      0.6842
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.24450122 eV

  energy  without entropy=    -1799.24380417  energy(sigma->0) =    -1799.24415270
 
 d Force =-0.4010180E-01[-0.849E-01, 0.467E-02]  d Energy =-0.3999316E-01-0.109E-03
 d Force = 0.3367554E+01[ 0.309E+01, 0.364E+01]  d Ewald  = 0.3367778E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.408407    1.057293
  FORCE total and by dimension   18.312849    4.375568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.244501  see above
  kinetic energy EKIN   =        10.044499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200002 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.3347: real time      0.3757
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135921.01 KBytes
  max/ min on nodes  :       6985.36       4317.79

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     11.1972: real time     11.3119


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8910: real time      3.9159
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0226: real time      4.0484

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3112431E-01  (-0.2637090E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0905424 magnetization 

  free energy =  -0.179921334432E+04  energy without entropy=  -0.179921134538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3472: real time      0.3493
  RMM-DIIS:  cpu time      1.1951: real time      1.2033
    ORTHCH:  cpu time      0.1393: real time      0.1398
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8131: real time      1.8248

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1561992E-02  (-0.1635686E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0903499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.179921490631E+04  energy without entropy=  -0.179921309972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.4063: real time      1.4162
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0299: real time      2.0436

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3790643E-03  (-0.3736811E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0909346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480  0.6480

  free energy =  -0.179921528537E+04  energy without entropy=  -0.179921339991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3527: real time      0.3547
  RMM-DIIS:  cpu time      0.9831: real time      0.9905
    ORTHCH:  cpu time      0.1989: real time      0.2036
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6067: real time      1.6215

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3371002E-04  (-0.4625926E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0909346 magnetization 

  free energy =  -0.179921531908E+04  energy without entropy=  -0.179921347968E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0582
    FORLOC:  cpu time      0.0518: real time      0.0520
    FORNL :  cpu time      0.6759: real time      0.6799
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21531908 eV

  energy  without entropy=    -1799.21347968  energy(sigma->0) =    -1799.21439938
 
 d Force =-0.2929592E-01[-0.745E-01, 0.159E-01]  d Energy =-0.2918214E-01-0.114E-03
 d Force = 0.3263316E+01[ 0.299E+01, 0.354E+01]  d Ewald  = 0.3263540E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.163477    1.058205
  FORCE total and by dimension   18.328646    4.123186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.215319  see above
  kinetic energy EKIN   =        10.015038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200282 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   265.830
 mean temperature <T/S>/<1/S>  :   265.830

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3473: real time      0.3868
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135930.27 KBytes
  max/ min on nodes  :       6983.92       4315.66

    ORTHCH:  cpu time      0.3399: real time      0.3419
     LOOP+:  cpu time     11.2032: real time     11.3291


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9191: real time      3.9462
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0511: real time      4.0791

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2280667E-01  (-0.2188220E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0993862 magnetization 

  free energy =  -0.179919247870E+04  energy without entropy=  -0.179918850859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3458: real time      0.3480
  RMM-DIIS:  cpu time      1.2401: real time      1.2485
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8578: real time      1.8699

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1656945E-02  (-0.1736605E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1006392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.179919413565E+04  energy without entropy=  -0.179919008156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3537: real time      0.3560
  RMM-DIIS:  cpu time      1.4326: real time      1.4426
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0575: real time      2.0712

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4635558E-03  (-0.4596223E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1005475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317  0.6317

  free energy =  -0.179919459920E+04  energy without entropy=  -0.179919070733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      0.9784: real time      0.9906
    ORTHCH:  cpu time      0.1365: real time      0.1371
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5413: real time      1.5568

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3249240E-04  (-0.4707626E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1005475 magnetization 

  free energy =  -0.179919463170E+04  energy without entropy=  -0.179919063253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6805: real time      0.6847
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19463170 eV

  energy  without entropy=    -1799.19063253  energy(sigma->0) =    -1799.19263211
 
 d Force =-0.2085663E-01[-0.667E-01, 0.250E-01]  d Energy =-0.2068739E-01-0.169E-03
 d Force = 0.3114738E+01[ 0.283E+01, 0.340E+01]  d Ewald  = 0.3114959E+01-0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0858


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.163822    1.057866
  FORCE total and by dimension   18.322781    3.826959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.194632  see above
  kinetic energy EKIN   =         9.993989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200643 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.3383: real time      0.3707
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135934.72 KBytes
  max/ min on nodes  :       6984.87       4314.13

    ORTHCH:  cpu time      0.3336: real time      0.3356
     LOOP+:  cpu time     11.2121: real time     11.3327


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8096: real time      3.8336
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9393: real time      3.9642

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1712446E-01  (-0.2911085E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1098704 magnetization 

  free energy =  -0.179917747474E+04  energy without entropy=  -0.179917083441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3919: real time      0.3942
  RMM-DIIS:  cpu time      1.2406: real time      1.2494
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.9028: real time      1.9153

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691972E-02  (-0.1767359E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1099484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.179917916671E+04  energy without entropy=  -0.179917277030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3502
  RMM-DIIS:  cpu time      1.4454: real time      1.4558
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0629: real time      2.0773

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3971004E-03  (-0.3922510E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1112137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958  0.5958

  free energy =  -0.179917956382E+04  energy without entropy=  -0.179917288129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1135: real time      0.1140
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4223: real time      0.4245
  RMM-DIIS:  cpu time      0.9893: real time      1.0023
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6771: real time      1.6935

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3858412E-04  (-0.5008351E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1112137 magnetization 

  free energy =  -0.179917960240E+04  energy without entropy=  -0.179917316843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6769: real time      0.6811
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.17960240 eV

  energy  without entropy=    -1799.17316843  energy(sigma->0) =    -1799.17638541
 
 d Force =-0.1518816E-01[-0.617E-01, 0.313E-01]  d Energy =-0.1502930E-01-0.159E-03
 d Force = 0.2924686E+01[ 0.264E+01, 0.321E+01]  d Ewald  = 0.2924904E+01-0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.380266    1.057055
  FORCE total and by dimension   18.308726    3.496757
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.179602  see above
  kinetic energy EKIN   =         9.978615
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.200987 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.3364: real time      0.3755
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135926.38 KBytes
  max/ min on nodes  :       6982.48       4315.73

    ORTHCH:  cpu time      0.3357: real time      0.3375
     LOOP+:  cpu time     11.2804: real time     11.4073


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8278: real time      3.8526
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9570: real time      3.9826

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1387446E-01  (-0.2311295E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1186224 magnetization 

  free energy =  -0.179916568936E+04  energy without entropy=  -0.179915684555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.2373: real time      1.2464
    ORTHCH:  cpu time      0.1526: real time      0.1534
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8734: real time      1.8863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1592952E-02  (-0.1646643E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1246804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  0.4794

  free energy =  -0.179916728231E+04  energy without entropy=  -0.179915661360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3558: real time      0.3579
  RMM-DIIS:  cpu time      1.4242: real time      1.4342
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0488: real time      2.0624

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3710677E-03  (-0.4074964E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1199474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3623
  0.3623  0.3623

  free energy =  -0.179916765338E+04  energy without entropy=  -0.179915872879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3448: real time      0.3468
  RMM-DIIS:  cpu time      0.9784: real time      0.9915
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5528

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2394296E-04  (-0.4691175E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1199474 magnetization 

  free energy =  -0.179916767732E+04  energy without entropy=  -0.179915824931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6840
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.16767732 eV

  energy  without entropy=    -1799.15824931  energy(sigma->0) =    -1799.16296332
 
 d Force =-0.1212749E-01[-0.591E-01, 0.348E-01]  d Energy =-0.1192508E-01-0.202E-03
 d Force = 0.2697743E+01[ 0.241E+01, 0.298E+01]  d Ewald  = 0.2697950E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0854


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.578377    1.056097
  FORCE total and by dimension   18.292141    3.385895
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.167677  see above
  kinetic energy EKIN   =         9.966330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201347 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3369: real time      0.3697
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.17 KBytes
  max/ min on nodes  :       6983.57       4315.20

    ORTHCH:  cpu time      0.3388: real time      0.3406
     LOOP+:  cpu time     11.1242: real time     11.2458


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.8385: real time      3.8628
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9707: real time      3.9959

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1337895E-01  (-0.3307950E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1295537 magnetization 

  free energy =  -0.179915427442E+04  energy without entropy=  -0.179914257756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.1924: real time      1.2005
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1796363E-02  (-0.1948522E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1327601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  0.6156

  free energy =  -0.179915607079E+04  energy without entropy=  -0.179914331882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.4035: real time      1.4136
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0243: real time      2.0380

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4295408E-03  (-0.4243035E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1291616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4253
  0.4253  0.4253

  free energy =  -0.179915650033E+04  energy without entropy=  -0.179914504192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3476: real time      0.3497
  RMM-DIIS:  cpu time      0.9995: real time      1.0129
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5845: real time      1.6013

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2963346E-04  (-0.5473424E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1291616 magnetization 

  free energy =  -0.179915652996E+04  energy without entropy=  -0.179914428769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.6790: real time      0.6830
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.15652996 eV

  energy  without entropy=    -1799.14428769  energy(sigma->0) =    -1799.15040883
 
 d Force =-0.1129525E-01[-0.587E-01, 0.362E-01]  d Energy =-0.1114736E-01-0.148E-03
 d Force = 0.2441556E+01[ 0.216E+01, 0.273E+01]  d Ewald  = 0.2441749E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.757491    1.055576
  FORCE total and by dimension   18.283117    3.496174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.156530  see above
  kinetic energy EKIN   =         9.954925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201605 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3339: real time      0.3763
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135957.32 KBytes
  max/ min on nodes  :       6985.66       4314.27

    ORTHCH:  cpu time      0.3399: real time      0.3420
     LOOP+:  cpu time     11.0973: real time     11.2217


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0950: real time      4.1231
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.2252: real time      4.2542

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1423159E-01  (-0.2600490E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1382198 magnetization 

  free energy =  -0.179914226874E+04  energy without entropy=  -0.179912810497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0627
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3506: real time      0.3529
  RMM-DIIS:  cpu time      1.1921: real time      1.2002
    ORTHCH:  cpu time      0.1346: real time      0.1353
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1830999E-02  (-0.2039793E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1445744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5624
  0.5624

  free energy =  -0.179914409974E+04  energy without entropy=  -0.179912811393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.4081: real time      1.9601
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.5867

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5139262E-03  (-0.5090146E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1365887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  0.5379  0.2658

  free energy =  -0.179914461366E+04  energy without entropy=  -0.179913145120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0620
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3602: real time      0.3624
  RMM-DIIS:  cpu time      1.0016: real time      1.0095
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5741: real time      1.5880

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) : 0.1909965E-04  (-0.5755069E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1365887 magnetization 

  free energy =  -0.179914459456E+04  energy without entropy=  -0.179912991628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6794: real time      0.6835
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.14459456 eV

  energy  without entropy=    -1799.12991628  energy(sigma->0) =    -1799.13725542
 
 d Force =-0.1206591E-01[-0.597E-01, 0.356E-01]  d Energy =-0.1193540E-01-0.131E-03
 d Force = 0.2164237E+01[ 0.188E+01, 0.245E+01]  d Ewald  = 0.2164408E+01-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.918498    1.055538
  FORCE total and by dimension   18.282449    3.591816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.144595  see above
  kinetic energy EKIN   =         9.942802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201793 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3337: real time      0.3805
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135963.77 KBytes
  max/ min on nodes  :       6984.18       4313.35

    ORTHCH:  cpu time      0.3397: real time      0.3418
     LOOP+:  cpu time     11.3482: real time     12.0213


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9831: real time      4.0397
       DOS:  cpu time      0.0055: real time      0.0056
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1161: real time      4.1735

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1578112E-01  (-0.3450464E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1494908 magnetization 

  free energy =  -0.179912883254E+04  energy without entropy=  -0.179911207840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0628
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3612: real time      0.3634
  RMM-DIIS:  cpu time      1.1986: real time      1.2069
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8322: real time      1.8455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1925478E-02  (-0.2181413E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1494542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948

  free energy =  -0.179913075802E+04  energy without entropy=  -0.179911394480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3523: real time      0.3548
  RMM-DIIS:  cpu time      1.4399: real time      1.4503
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0624: real time      2.0768

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4336501E-03  (-0.4493401E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1501648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5333
  0.5333  0.5333

  free energy =  -0.179913119167E+04  energy without entropy=  -0.179911425962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3539: real time      0.3560
  RMM-DIIS:  cpu time      1.0393: real time      1.0470
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6036: real time      1.6146

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3386805E-04  (-0.5884540E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1501648 magnetization 

  free energy =  -0.179913122554E+04  energy without entropy=  -0.179911463044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6789: real time      0.6829
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13122554 eV

  energy  without entropy=    -1799.11463044  energy(sigma->0) =    -1799.12292799
 
 d Force =-0.1359301E-01[-0.613E-01, 0.342E-01]  d Energy =-0.1336903E-01-0.224E-03
 d Force = 0.1875288E+01[ 0.160E+01, 0.216E+01]  d Ewald  = 0.1875445E+01-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.059394    1.056086
  FORCE total and by dimension   18.291948    3.674405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.131226  see above
  kinetic energy EKIN   =         9.929208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202018 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3357: real time      0.3834
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135954.18 KBytes
  max/ min on nodes  :       6984.25       4310.70

    ORTHCH:  cpu time      0.3316: real time      0.3337
     LOOP+:  cpu time     11.3132: real time     11.4865


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8534: real time      3.8776
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9827: real time      4.0079

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1705151E-01  (-0.2791376E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1568704 magnetization 

  free energy =  -0.179911414016E+04  energy without entropy=  -0.179909563298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0635
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.1900: real time      1.1983
    ORTHCH:  cpu time      0.1349: real time      0.1355
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1712759E-02  (-0.2152422E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1588276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304

  free energy =  -0.179911585292E+04  energy without entropy=  -0.179909702561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.4469: real time      1.4572
    ORTHCH:  cpu time      0.1434: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0706: real time      2.0846

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4799476E-03  (-0.4944494E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1555339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4937
  0.4937  0.4937

  free energy =  -0.179911633286E+04  energy without entropy=  -0.179909852493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3510: real time      0.3530
  RMM-DIIS:  cpu time      1.0229: real time      1.0304
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5848: real time      1.5955

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2069594E-04  (-0.6162137E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1555339 magnetization 

  free energy =  -0.179911635356E+04  energy without entropy=  -0.179909722260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.7153: real time      0.7196
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.11635356 eV

  energy  without entropy=    -1799.09722260  energy(sigma->0) =    -1799.10678808
 
 d Force =-0.1500058E-01[-0.625E-01, 0.325E-01]  d Energy =-0.1487198E-01-0.129E-03
 d Force = 0.1583763E+01[ 0.131E+01, 0.186E+01]  d Ewald  = 0.1583899E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0927: 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     5.171647    1.056458
  FORCE total and by dimension   18.298385    3.736513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.116354  see above
  kinetic energy EKIN   =         9.914250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202103 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.4171: real time      0.4652
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135965.56 KBytes
  max/ min on nodes  :       6985.75       4308.90

    ORTHCH:  cpu time      0.3379: real time      0.3401
     LOOP+:  cpu time     11.2896: real time     11.4349


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.8565: real time      3.8812
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9855: real time      4.0110

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1745712E-01  (-0.2851139E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1631986 magnetization 

  free energy =  -0.179909887575E+04  energy without entropy=  -0.179907953384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0858
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3455: real time      0.3478
  RMM-DIIS:  cpu time      1.1891: real time      1.2020
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8335: real time      1.8502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541367E-02  (-0.2283667E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1737558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.179910041712E+04  energy without entropy=  -0.179907740311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.3947: real time      1.4046
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1047: real time      0.1051
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0657: real time      2.0794

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.6175856E-03  (-0.5365378E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1527728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4523
  0.6787  0.2258

  free energy =  -0.179910103470E+04  energy without entropy=  -0.179908492084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3690: real time      0.3712
  RMM-DIIS:  cpu time      1.0690: real time      1.0768
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7333: real time      1.7449

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) : 0.2803151E-03  (-0.7892415E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1652030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4176
  0.5154  0.5154  0.2221

  free energy =  -0.179910075439E+04  energy without entropy=  -0.179908049848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      0.8102: real time      0.8160
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.3724: real time      1.3816

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.5504917E-05  (-0.2247561E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1652030 magnetization 

  free energy =  -0.179910074888E+04  energy without entropy=  -0.179908062267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0598: real time      0.0602
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6827
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10074888 eV

  energy  without entropy=    -1799.08062267  energy(sigma->0) =    -1799.09068578
 
 d Force =-0.1568908E-01[-0.631E-01, 0.317E-01]  d Energy =-0.1560468E-01-0.844E-04
 d Force = 0.1299511E+01[ 0.103E+01, 0.157E+01]  d Ewald  = 0.1299633E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.264891    1.057183
  FORCE total and by dimension   18.310943    3.788991
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.100749  see above
  kinetic energy EKIN   =         9.898647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202102 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3397: real time      0.3765
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135968.91 KBytes
  max/ min on nodes  :       6985.81       4307.14

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     12.7045: real time     12.8359


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9455: real time      3.9706
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0758: real time      4.1018

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1729282E-01  (-0.2901485E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1713168 magnetization 

  free energy =  -0.179908346157E+04  energy without entropy=  -0.179906175521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.1960: real time      1.2041
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8247

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749678E-02  (-0.2120786E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1663413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483

  free energy =  -0.179908521125E+04  energy without entropy=  -0.179906555627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.4134: real time      1.4236
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0348: real time      2.0485

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5493144E-03  (-0.5055213E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1810370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4405
  0.6746  0.2064

  free energy =  -0.179908576056E+04  energy without entropy=  -0.179906159127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.0124: real time      1.0198
    ORTHCH:  cpu time      0.1378: real time      0.1387
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6419

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) : 0.1210785E-03  (-0.6021868E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1704371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3926
  0.4945  0.4945  0.1888

  free energy =  -0.179908563948E+04  energy without entropy=  -0.179906473887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3525
  RMM-DIIS:  cpu time      0.7968: real time      0.8023
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3849: real time      1.3941

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.5330337E-05  (-0.1627050E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1704371 magnetization 

  free energy =  -0.179908563415E+04  energy without entropy=  -0.179906453898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6776: real time      0.6816
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08563415 eV

  energy  without entropy=    -1799.06453898  energy(sigma->0) =    -1799.07508657
 
 d Force =-0.1524702E-01[-0.623E-01, 0.318E-01]  d Energy =-0.1511473E-01-0.132E-03
 d Force = 0.1029881E+01[ 0.772E+00, 0.129E+01]  d Ewald  = 0.1029996E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.331726    1.057757
  FORCE total and by dimension   18.320884    3.826171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.085634  see above
  kinetic energy EKIN   =         9.883518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202116 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3297: real time      0.3856
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135972.09 KBytes
  max/ min on nodes  :       6984.84       4306.62

    ORTHCH:  cpu time      0.3940: real time      0.3960
     LOOP+:  cpu time     12.6925: real time     12.8320


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0701
    SETDIJ:  cpu time      0.0377: real time      0.0378
     EDDAV:  cpu time      4.0272: real time      4.0522
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1945: real time      4.2205

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1529621E-01  (-0.3649858E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1759095 magnetization 

  free energy =  -0.179907034327E+04  energy without entropy=  -0.179904852174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0651
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3532: real time      0.3553
  RMM-DIIS:  cpu time      1.1929: real time      1.2013
    ORTHCH:  cpu time      0.1372: real time      0.1377
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8192: real time      1.8340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1880823E-02  (-0.2044111E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1793976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6073
  0.6073

  free energy =  -0.179907222409E+04  energy without entropy=  -0.179904914287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3435: real time      0.3457
  RMM-DIIS:  cpu time      1.4039: real time      1.4138
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0193: real time      2.0329

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4291428E-03  (-0.4227310E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1702887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3849
  0.5611  0.2088

  free energy =  -0.179907265323E+04  energy without entropy=  -0.179905239889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.0027: real time      1.0099
    ORTHCH:  cpu time      0.1309: real time      0.1423
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5574: real time      1.5787

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) : 0.3524281E-04  (-0.5285568E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1702887 magnetization 

  free energy =  -0.179907261799E+04  energy without entropy=  -0.179905043128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6841
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.07261799 eV

  energy  without entropy=    -1799.05043128  energy(sigma->0) =    -1799.06152463
 
 d Force =-0.1318727E-01[-0.599E-01, 0.335E-01]  d Energy =-0.1301616E-01-0.171E-03
 d Force = 0.7817019E+00[ 0.533E+00, 0.103E+01]  d Ewald  = 0.7818156E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.369944    1.057915
  FORCE total and by dimension   18.323621    3.845472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.072618  see above
  kinetic energy EKIN   =         9.870469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202149 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   257.013
 mean temperature <T/S>/<1/S>  :   257.013

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3458: real time      0.4076
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135969.06 KBytes
  max/ min on nodes  :       6982.29       4302.94

    ORTHCH:  cpu time      0.3393: real time      0.3413
     LOOP+:  cpu time     11.3089: real time     11.4583


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9489: real time      3.9747
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0782: real time      4.1049

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1098082E-01  (-0.3075701E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1797510 magnetization 

  free energy =  -0.179906167241E+04  energy without entropy=  -0.179903896607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      1.2110: real time      1.2193
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8311: real time      1.8433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528161E-02  (-0.2115607E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1808415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551

  free energy =  -0.179906320058E+04  energy without entropy=  -0.179904035097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.4479: real time      1.4581
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0694: real time      2.0846

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4569875E-03  (-0.4821392E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1789603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.179906365756E+04  energy without entropy=  -0.179904146501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3526: real time      0.3547
  RMM-DIIS:  cpu time      1.0286: real time      1.0361
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5915: real time      1.6023

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1383698E-04  (-0.5550012E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1789603 magnetization 

  free energy =  -0.179906367140E+04  energy without entropy=  -0.179904003618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0598: real time      0.0600
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6826: real time      0.6866
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06367140 eV

  energy  without entropy=    -1799.04003618  energy(sigma->0) =    -1799.05185379
 
 d Force =-0.9073315E-02[-0.552E-01, 0.371E-01]  d Energy =-0.8946591E-02-0.127E-03
 d Force = 0.5606694E+00[ 0.322E+00, 0.799E+00]  d Ewald  = 0.5607678E+00-0.984E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.379454    1.057548
  FORCE total and by dimension   18.317276    3.847620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.063671  see above
  kinetic energy EKIN   =         9.861547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202124 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3397: real time      0.3641
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135969.45 KBytes
  max/ min on nodes  :       6979.95       4303.20

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.2878: real time     11.3902


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7732: real time      3.7972
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9033: real time      3.9282

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4736149E-02  (-0.3287334E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1807221 magnetization 

  free energy =  -0.179905892141E+04  energy without entropy=  -0.179903701791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3466: real time      0.3486
  RMM-DIIS:  cpu time      1.1961: real time      1.2043
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8255

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1698268E-02  (-0.2428367E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1954072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4877
  0.4877

  free energy =  -0.179906061968E+04  energy without entropy=  -0.179903391559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.4089: real time      1.4189
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0277: real time      2.0434

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6790935E-03  (-0.5899512E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1675932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4266
  0.6588  0.1945

  free energy =  -0.179906129878E+04  energy without entropy=  -0.179904340723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0962
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4109: real time      0.4132
  RMM-DIIS:  cpu time      1.1012: real time      1.1094
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8180: real time      1.8300

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) : 0.4571426E-03  (-0.8055695E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1826863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3991
  0.4979  0.4979  0.2016

  free energy =  -0.179906084163E+04  energy without entropy=  -0.179903793867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3530: real time      0.3551
  RMM-DIIS:  cpu time      0.8497: real time      0.8556
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4156: real time      1.4248

 eigenvalue-minimisations  :   970
 total energy-change (2. order) : 0.3872730E-05  (-0.2512713E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1826863 magnetization 

  free energy =  -0.179906083776E+04  energy without entropy=  -0.179903799017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0583
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6774: real time      0.6815
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06083776 eV

  energy  without entropy=    -1799.03799017  energy(sigma->0) =    -1799.04941396
 
 d Force =-0.2859673E-02[-0.487E-01, 0.430E-01]  d Energy =-0.2833640E-02-0.260E-04
 d Force = 0.3706853E+00[ 0.143E+00, 0.599E+00]  d Ewald  = 0.3707737E+00-0.885E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.371629    1.057703
  FORCE total and by dimension   18.319947    3.846693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.060838  see above
  kinetic energy EKIN   =         9.858863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201975 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3351: real time      0.3759
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135962.12 KBytes
  max/ min on nodes  :       6980.89       4302.91

    ORTHCH:  cpu time      0.3385: real time      0.3406
     LOOP+:  cpu time     12.6833: real time     12.8097


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.8548: real time      3.8791
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9867: real time      4.0118

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3405042E-02  (-0.3018834E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1870960 magnetization 

  free energy =  -0.179906424667E+04  energy without entropy=  -0.179904041210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3441: real time      0.3461
  RMM-DIIS:  cpu time      1.1966: real time      1.2049
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8440: real time      1.8560

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1824019E-02  (-0.2082940E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1766894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  0.5130

  free energy =  -0.179906607069E+04  energy without entropy=  -0.179904580937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3540: real time      0.3561
  RMM-DIIS:  cpu time      1.4925: real time      1.5130
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1139: real time      2.1378

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5381605E-03  (-0.5304805E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1978398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4094
  0.6335  0.1854

  free energy =  -0.179906660885E+04  energy without entropy=  -0.179903981468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3459: real time      0.3480
  RMM-DIIS:  cpu time      1.0291: real time      1.0366
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6457: real time      1.6567

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.2367262E-03  (-0.6475386E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1841748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3809
  0.4846  0.4846  0.1736

  free energy =  -0.179906637213E+04  energy without entropy=  -0.179904372829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      0.8067: real time      0.8122
    ORTHCH:  cpu time      0.1346: real time      0.1353
       DOS:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.3647: real time      1.3737

 eigenvalue-minimisations  :   945
 total energy-change (2. order) :-0.6199843E-07  (-0.1758500E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1841748 magnetization 

  free energy =  -0.179906637219E+04  energy without entropy=  -0.179904355503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6795: real time      0.6835
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06637219 eV

  energy  without entropy=    -1799.04355503  energy(sigma->0) =    -1799.05496361
 
 d Force = 0.5433902E-02[-0.400E-01, 0.509E-01]  d Energy = 0.5534430E-02-0.101E-03
 d Force = 0.2121445E+00[-0.560E-02, 0.430E+00]  d Ewald  = 0.2122280E+00-0.836E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.332407    1.056991
  FORCE total and by dimension   18.307614    3.824498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.066372  see above
  kinetic energy EKIN   =         9.864468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201904 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3495: real time      0.3609
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135953.25 KBytes
  max/ min on nodes  :       6981.48       4299.77

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time     12.6776: real time     12.7829


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      5.4709: real time      5.4997
       DOS:  cpu time      0.0006: real time      0.0173
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.5973: real time      5.6437

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1391012E-01  (-0.3754215E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1850942 magnetization 

  free energy =  -0.179908028225E+04  energy without entropy=  -0.179905781546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.1928: real time      1.2012
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8158: real time      1.8279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1834855E-02  (-0.2062016E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1866309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.179908211710E+04  energy without entropy=  -0.179905904964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.3931: real time      1.4032
    ORTHCH:  cpu time      0.1360: real time      0.1367
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0109: real time      2.0245

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3785161E-03  (-0.4137577E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1826174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  0.5289  0.3312

  free energy =  -0.179908249562E+04  energy without entropy=  -0.179906066919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0814
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3464: real time      0.3484
  RMM-DIIS:  cpu time      1.0249: real time      1.0324
    ORTHCH:  cpu time      0.1377: real time      0.1385
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.6055: real time      1.6164

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1607780E-04  (-0.5222686E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1826174 magnetization 

  free energy =  -0.179908251170E+04  energy without entropy=  -0.179905945958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7008: real time      0.7049
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08251170 eV

  energy  without entropy=    -1799.05945958  energy(sigma->0) =    -1799.07098564
 
 d Force = 0.1594700E-01[-0.290E-01, 0.609E-01]  d Energy = 0.1613951E-01-0.193E-03
 d Force = 0.8548772E-01[-0.123E+00, 0.294E+00]  d Ewald  = 0.8556108E-01-0.734E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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     5.264587    1.055578
  FORCE total and by dimension   18.283140    3.782047
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.082512  see above
  kinetic energy EKIN   =         9.880575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201937 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3407: real time      0.3914
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135948.81 KBytes
  max/ min on nodes  :       6981.25       4301.12

    ORTHCH:  cpu time      0.3348: real time      0.3368
     LOOP+:  cpu time     12.7596: real time     12.9756


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9735: real time      3.9989
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1040: real time      4.1303

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2719627E-01  (-0.2618276E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1840113 magnetization 

  free energy =  -0.179910969189E+04  energy without entropy=  -0.179908763913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0625
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.1910: real time      1.1993
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8112: real time      1.8258

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1327171E-02  (-0.2031673E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1897651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.179911101906E+04  energy without entropy=  -0.179908720579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.4031: real time      1.4130
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0242: real time      2.0377

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.6550779E-03  (-0.5225604E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1738497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4678
  0.7154  0.2201

  free energy =  -0.179911167414E+04  energy without entropy=  -0.179909308630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.0392: real time      1.0469
    ORTHCH:  cpu time      0.1412: real time      0.1433
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6722

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) : 0.2319756E-03  (-0.6716628E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1862830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5987
  0.8012  0.8012  0.1938

  free energy =  -0.179911144217E+04  energy without entropy=  -0.179908869542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.8581: real time      0.8650
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0054: real time      0.0054
    --------------------------------------------
      LOOP:  cpu time      1.4223: real time      1.4326

 eigenvalue-minimisations  :   978
 total energy-change (2. order) : 0.2249447E-04  (-0.2862358E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1862830 magnetization 

  free energy =  -0.179911141967E+04  energy without entropy=  -0.179908899567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0731: real time      0.0734
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6849
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.11141967 eV

  energy  without entropy=    -1799.08899567  energy(sigma->0) =    -1799.10020767
 
 d Force = 0.2881028E-01[-0.156E-01, 0.732E-01]  d Energy = 0.2890797E-01-0.977E-04
 d Force =-0.1059993E-01[-0.210E+00, 0.189E+00]  d Ewald  =-0.1053249E-01-0.674E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0868


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.176619    1.053760
  FORCE total and by dimension   18.251662    3.729104
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.111420  see above
  kinetic energy EKIN   =         9.909528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201891 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3381: real time      0.3767
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135947.73 KBytes
  max/ min on nodes  :       6980.76       4300.26

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     12.7464: real time     12.8975


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.8652: real time      3.8924
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9966: real time      4.0247

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4167082E-01  (-0.3653640E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1847569 magnetization 

  free energy =  -0.179915311299E+04  energy without entropy=  -0.179913118605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0622
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3724: real time      0.3746
  RMM-DIIS:  cpu time      1.2258: real time      1.2341
    ORTHCH:  cpu time      0.1359: real time      0.1366
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0615: real time      0.0617
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8731: real time      1.8860

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1753918E-02  (-0.2100295E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1769537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988

  free energy =  -0.179915486691E+04  energy without entropy=  -0.179913551035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3611: real time      0.3633
  RMM-DIIS:  cpu time      1.4159: real time      1.4259
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0588: real time      0.0590
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0503: real time      2.0640

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.5413290E-03  (-0.4454714E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1956583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4586
  0.7261  0.1912

  free energy =  -0.179915540824E+04  energy without entropy=  -0.179913002601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.0520: real time      1.0604
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6746: real time      1.6866

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) : 0.2251924E-03  (-0.6710375E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1822686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  0.8264  0.8264  0.1787

  free energy =  -0.179915518304E+04  energy without entropy=  -0.179913406648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3472: real time      0.3494
  RMM-DIIS:  cpu time      0.8371: real time      0.8429
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3947: real time      1.4040

 eigenvalue-minimisations  :   995
 total energy-change (2. order) : 0.1740489E-04  (-0.2927553E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1822686 magnetization 

  free energy =  -0.179915516564E+04  energy without entropy=  -0.179913380506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6760: real time      0.6802
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.15516564 eV

  energy  without entropy=    -1799.13380506  energy(sigma->0) =    -1799.14448535
 
 d Force = 0.4371147E-01[-0.357E-03, 0.878E-01]  d Energy = 0.4374597E-01-0.345E-04
 d Force =-0.8000925E-01[-0.273E+00, 0.113E+00]  d Ewald  =-0.7993707E-01-0.722E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.060449    1.050962
  FORCE total and by dimension   18.203203    3.655827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.155166  see above
  kinetic energy EKIN   =         9.953348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201817 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3349: real time      0.3768
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135952.84 KBytes
  max/ min on nodes  :       6980.91       4298.74

    ORTHCH:  cpu time      0.3401: real time      0.3419
     LOOP+:  cpu time     12.6937: real time     12.8242


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      4.1153: real time      4.1406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.2466: real time      4.2728

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5827732E-01  (-0.2883618E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1793145 magnetization 

  free energy =  -0.179921346036E+04  energy without entropy=  -0.179919323601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0628
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3453: real time      0.3475
  RMM-DIIS:  cpu time      1.2059: real time      1.2157
    ORTHCH:  cpu time      0.1519: real time      0.1526
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8338: real time      1.8499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1404597E-02  (-0.1485282E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1880368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3874
  0.3874

  free energy =  -0.179921486496E+04  energy without entropy=  -0.179919173901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.4184: real time      0.4206
  RMM-DIIS:  cpu time      1.4285: real time      1.4386
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1169: real time      2.1307

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3212060E-03  (-0.3998552E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1759407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4263
  0.6618  0.1908

  free energy =  -0.179921518617E+04  energy without entropy=  -0.179919610033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3463: real time      0.3483
  RMM-DIIS:  cpu time      0.9215: real time      0.9281
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4786: real time      1.4885

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.4752153E-04  (-0.4353067E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1759407 magnetization 

  free energy =  -0.179921513864E+04  energy without entropy=  -0.179919431630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6798: real time      0.6838
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21513864 eV

  energy  without entropy=    -1799.19431630  energy(sigma->0) =    -1799.20472747
 
 d Force = 0.5986342E-01[ 0.159E-01, 0.104E+00]  d Energy = 0.5997300E-01-0.110E-03
 d Force =-0.1285905E+00[-0.317E+00, 0.596E-01]  d Ewald  =-0.1285168E+00-0.737E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.924889    1.046910
  FORCE total and by dimension   18.133017    3.565933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.215139  see above
  kinetic energy EKIN   =        10.013270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.201869 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3340: real time      0.3787
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135951.66 KBytes
  max/ min on nodes  :       6982.07       4298.10

    ORTHCH:  cpu time      0.3393: real time      0.3414
     LOOP+:  cpu time     11.3794: real time     11.5023


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.9532: real time      3.9787
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0818: real time      4.1082

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7503943E-01  (-0.3584813E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1791130 magnetization 

  free energy =  -0.179929022560E+04  energy without entropy=  -0.179926991136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0948
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3463: real time      0.3484
  RMM-DIIS:  cpu time      1.1906: real time      1.1990
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0583: real time      0.0585
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8431: real time      1.8550

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633203E-02  (-0.1561632E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1679013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2749
  0.2749

  free energy =  -0.179929185880E+04  energy without entropy=  -0.179927556685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3495: real time      0.3515
  RMM-DIIS:  cpu time      1.4115: real time      1.4214
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.0448

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.1678631E-03  (-0.3527775E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1784610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2832
  0.3599  0.2065

  free energy =  -0.179929202666E+04  energy without entropy=  -0.179927202068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      0.9654: real time      0.9783
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5275: real time      1.5437

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1594161E-04  (-0.4387101E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1784610 magnetization 

  free energy =  -0.179929204261E+04  energy without entropy=  -0.179927260016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7184: real time      0.7225
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29204261 eV

  energy  without entropy=    -1799.27260016  energy(sigma->0) =    -1799.28232138
 
 d Force = 0.7671029E-01[ 0.329E-01, 0.121E+00]  d Energy = 0.7690396E-01-0.194E-03
 d Force =-0.1619461E+00[-0.347E+00, 0.236E-01]  d Ewald  =-0.1618732E+00-0.729E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.766211    1.041323
  FORCE total and by dimension   18.036247    3.457874
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.292043  see above
  kinetic energy EKIN   =        10.089977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202066 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3339: real time      0.3806
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135955.04 KBytes
  max/ min on nodes  :       6982.04       4297.21

    ORTHCH:  cpu time      0.3377: real time      0.3396
     LOOP+:  cpu time     11.2259: real time     11.3531


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8339: real time      3.8582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9628: real time      3.9881

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9167900E-01  (-0.2186455E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1711443 magnetization 

  free energy =  -0.179938370566E+04  energy without entropy=  -0.179936581034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.1935: real time      1.2018
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1345685E-02  (-0.1421589E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1746886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5155
  0.5155

  free energy =  -0.179938505135E+04  energy without entropy=  -0.179936599249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3512: real time      0.3532
  RMM-DIIS:  cpu time      1.4109: real time      1.4215
    ORTHCH:  cpu time      0.1421: real time      0.1428
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0326: real time      2.0467

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3617301E-03  (-0.3674625E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1692560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3294
  0.4436  0.2153

  free energy =  -0.179938541308E+04  energy without entropy=  -0.179936830190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      0.9095: real time      0.9228
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4869

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) : 0.5271446E-05  (-0.3700997E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1692560 magnetization 

  free energy =  -0.179938540781E+04  energy without entropy=  -0.179936712260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7021: real time      0.7060
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.38540781 eV

  energy  without entropy=    -1799.36712260  energy(sigma->0) =    -1799.37626520
 
 d Force = 0.9317248E-01[ 0.488E-01, 0.138E+00]  d Energy = 0.9336520E-01-0.193E-03
 d Force =-0.1883333E+00[-0.373E+00,-0.321E-02]  d Ewald  =-0.1882644E+00-0.689E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.594465    1.034025
  FORCE total and by dimension   17.909847    3.335664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.385408  see above
  kinetic energy EKIN   =        10.183074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202334 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3537: real time      0.3942
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135953.50 KBytes
  max/ min on nodes  :       6983.26       4297.16

    ORTHCH:  cpu time      0.4302: real time      0.4323
     LOOP+:  cpu time     11.1465: real time     11.2667


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9986: real time      4.0238
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1329: real time      4.1590

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1064419E+00  (-0.2903656E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1666393 magnetization 

  free energy =  -0.179949185502E+04  energy without entropy=  -0.179947506774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.1931: real time      1.2023
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1474356E-02  (-0.1829235E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1685265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704

  free energy =  -0.179949332938E+04  energy without entropy=  -0.179947596637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0633
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.3841: real time      1.3938
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0055: real time      2.0221

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3601157E-03  (-0.3723627E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1641743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4316
  0.4536  0.4095

  free energy =  -0.179949368949E+04  energy without entropy=  -0.179947803131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.0086: real time      1.0162
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5688: real time      1.5799

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.6049675E-05  (-0.5057325E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1641743 magnetization 

  free energy =  -0.179949369554E+04  energy without entropy=  -0.179947654948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49369554 eV

  energy  without entropy=    -1799.47654948  energy(sigma->0) =    -1799.48512251
 
 d Force = 0.1079729E+00[ 0.631E-01, 0.153E+00]  d Energy = 0.1082877E+00-0.315E-03
 d Force =-0.2152399E+00[-0.402E+00,-0.282E-01]  d Ewald  =-0.2151711E+00-0.688E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.401436    1.025029
  FORCE total and by dimension   17.754026    3.190453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.493696  see above
  kinetic energy EKIN   =        10.290902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.202794 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   258.495
 mean temperature <T/S>/<1/S>  :   258.495

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3535: real time      0.3785
    FEWALD:  cpu time      0.0121: real time      0.0122

 real space projection operators:
  total allocation   :     135963.20 KBytes
  max/ min on nodes  :       6983.29       4297.09

    ORTHCH:  cpu time      0.4083: real time      0.4105
     LOOP+:  cpu time     11.3158: real time     11.4212


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.8912: real time      3.9173
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0219: real time      4.0489

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1187621E+00  (-0.2065714E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1610375 magnetization 

  free energy =  -0.179961245157E+04  energy without entropy=  -0.179959716745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3512: real time      0.3544
  RMM-DIIS:  cpu time      1.1884: real time      1.1970
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1313880E-02  (-0.1831638E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1568284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671

  free energy =  -0.179961376545E+04  energy without entropy=  -0.179960030464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.4102: real time      0.4125
  RMM-DIIS:  cpu time      1.4033: real time      1.4134
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0826: real time      2.0972

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4472492E-03  (-0.4114757E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1684293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4570
  0.6748  0.2393

  free energy =  -0.179961421270E+04  energy without entropy=  -0.179959648777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3469: real time      0.3490
  RMM-DIIS:  cpu time      1.0192: real time      1.0264
    ORTHCH:  cpu time      0.1321: real time      0.1327
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6462

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) : 0.1078952E-03  (-0.5529783E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1605184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5364
  0.6939  0.6939  0.2214

  free energy =  -0.179961410481E+04  energy without entropy=  -0.179959932243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      0.7973: real time      0.8028
    ORTHCH:  cpu time      0.1379: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3557: real time      1.3667

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.2095572E-04  (-0.1811979E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1605184 magnetization 

  free energy =  -0.179961408385E+04  energy without entropy=  -0.179959916462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0567
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6792: real time      0.6834
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.61408385 eV

  energy  without entropy=    -1799.59916462  energy(sigma->0) =    -1799.60662423
 
 d Force = 0.1202914E+00[ 0.746E-01, 0.166E+00]  d Energy = 0.1203883E+00-0.969E-04
 d Force =-0.2500521E+00[-0.441E+00,-0.591E-01]  d Ewald  =-0.2499929E+00-0.592E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0906


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.200931    1.014890
  FORCE total and by dimension   17.578408    3.054813
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.614084  see above
  kinetic energy EKIN   =        10.410992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.203091 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3327: real time      0.3783
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135947.80 KBytes
  max/ min on nodes  :       6981.34       4296.45

    ORTHCH:  cpu time      0.3383: real time      0.3404
     LOOP+:  cpu time     12.6115: real time     12.7592


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8106: real time      3.8341
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9427: real time      3.9671

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1272213E+00  (-0.2453934E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1528752 magnetization 

  free energy =  -0.179974132611E+04  energy without entropy=  -0.179972832996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3537
  RMM-DIIS:  cpu time      1.2313: real time      1.2416
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8534: real time      1.8684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1511456E-02  (-0.1915953E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1565761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.179974283756E+04  energy without entropy=  -0.179972860113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4095: real time      1.4329
    ORTHCH:  cpu time      0.1611: real time      0.1618
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0478: real time      2.0748

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4228448E-03  (-0.4177796E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1501203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4662
  0.6630  0.2694

  free energy =  -0.179974326041E+04  energy without entropy=  -0.179973168108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0629
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4355: real time      0.4377
  RMM-DIIS:  cpu time      0.9886: real time      0.9982
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6523

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) : 0.4559987E-04  (-0.4870634E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1501203 magnetization 

  free energy =  -0.179974321481E+04  energy without entropy=  -0.179972988616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6800: real time      0.6840
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74321481 eV

  energy  without entropy=    -1799.72988616  energy(sigma->0) =    -1799.73655048
 
 d Force = 0.1289937E+00[ 0.821E-01, 0.176E+00]  d Energy = 0.1291310E+00-0.137E-03
 d Force =-0.3002723E+00[-0.497E+00,-0.104E+00]  d Ewald  =-0.3002351E+00-0.372E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.991456    1.003813
  FORCE total and by dimension   17.386544    3.103607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.743215  see above
  kinetic energy EKIN   =        10.539740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.203475 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3439: real time      0.3588
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135950.78 KBytes
  max/ min on nodes  :       6984.30       4296.59

    ORTHCH:  cpu time      0.3410: real time      0.3428
     LOOP+:  cpu time     11.1979: real time     11.3213


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7857: real time      3.8100
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9164: real time      3.9416

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1315213E+00  (-0.3324881E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1474330 magnetization 

  free energy =  -0.179987478166E+04  energy without entropy=  -0.179986296907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3520
  RMM-DIIS:  cpu time      1.2334: real time      1.2436
    ORTHCH:  cpu time      0.1633: real time      0.1640
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8786: real time      1.8931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1542052E-02  (-0.1988975E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1436029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.6831

  free energy =  -0.179987632372E+04  energy without entropy=  -0.179986643748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0690
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.3863: real time      1.3962
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0173: real time      2.0309

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4213773E-03  (-0.4264275E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1519178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4676
  0.6571  0.2782

  free energy =  -0.179987674509E+04  energy without entropy=  -0.179986367589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0889
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3430: real time      0.3451
  RMM-DIIS:  cpu time      1.0260: real time      1.0336
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6214

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) : 0.4712157E-04  (-0.5827449E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1519178 magnetization 

  free energy =  -0.179987669797E+04  energy without entropy=  -0.179986561754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6757: real time      0.6800
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.87669797 eV

  energy  without entropy=    -1799.86561754  energy(sigma->0) =    -1799.87115776
 
 d Force = 0.1333323E+00[ 0.853E-01, 0.181E+00]  d Energy = 0.1334832E+00-0.151E-03
 d Force =-0.3701727E+00[-0.574E+00,-0.166E+00]  d Ewald  =-0.3701678E+00-0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.776521    0.992432
  FORCE total and by dimension   17.189419    3.126260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.876698  see above
  kinetic energy EKIN   =        10.672803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.203895 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3299: real time      0.3947
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135955.94 KBytes
  max/ min on nodes  :       6984.73       4296.84

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.1205: real time     11.2613


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8477: real time      3.8713
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9794: real time      4.0040

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1312523E+00  (-0.2786967E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1377330 magnetization 

  free energy =  -0.180000799737E+04  energy without entropy=  -0.179999921033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.1894: real time      1.1995
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8234

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1543303E-02  (-0.2245550E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1399631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546

  free energy =  -0.180000954067E+04  energy without entropy=  -0.180000012381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.3592: real time      1.3692
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9811: real time      1.9948

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4258910E-03  (-0.4513549E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1384955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5755
  0.5755  0.5755

  free energy =  -0.180000996656E+04  energy without entropy=  -0.180000130824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.0259: real time      1.0339
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5870: real time      1.5983

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.8256000E-05  (-0.5874930E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1384955 magnetization 

  free energy =  -0.180000997482E+04  energy without entropy=  -0.180000057300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6754: real time      0.6829
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00997482 eV

  energy  without entropy=    -1800.00057300  energy(sigma->0) =    -1800.00527391
 
 d Force = 0.1330928E+00[ 0.838E-01, 0.182E+00]  d Energy = 0.1332768E+00-0.184E-03
 d Force =-0.4639547E+00[-0.675E+00,-0.253E+00]  d Ewald  =-0.4639881E+00 0.334E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.556647    0.981319
  FORCE total and by dimension   16.996943    3.125960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.009975  see above
  kinetic energy EKIN   =        10.805624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.204351 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3273: real time      0.3839
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135956.44 KBytes
  max/ min on nodes  :       6984.57       4297.06

    ORTHCH:  cpu time      0.3386: real time      0.3405
     LOOP+:  cpu time     11.0509: real time     11.2063


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9693: real time      3.9938
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1013: real time      4.1266

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1260390E+00  (-0.2961880E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1316659 magnetization 

  free energy =  -0.180013600560E+04  energy without entropy=  -0.180012858406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0824
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3486: real time      0.3510
  RMM-DIIS:  cpu time      1.1942: real time      1.2052
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8370: real time      1.8520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771026E-02  (-0.2266970E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1306548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.180013777663E+04  energy without entropy=  -0.180013124222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3530
  RMM-DIIS:  cpu time      1.3878: real time      1.3975
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0091: real time      2.0226

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.4266068E-03  (-0.4563337E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1333446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  0.5379  0.5379

  free energy =  -0.180013820323E+04  energy without entropy=  -0.180013077518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0629
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.0278: real time      1.0371
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5902: real time      1.6061

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1305032E-04  (-0.5657091E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1333446 magnetization 

  free energy =  -0.180013821628E+04  energy without entropy=  -0.180013139878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6787: real time      0.6829
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13821628 eV

  energy  without entropy=    -1800.13139878  energy(sigma->0) =    -1800.13480753
 
 d Force = 0.1281145E+00[ 0.775E-01, 0.179E+00]  d Energy = 0.1282415E+00-0.127E-03
 d Force =-0.5820860E+00[-0.801E+00,-0.363E+00]  d Ewald  =-0.5821651E+00 0.791E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.335387    0.971133
  FORCE total and by dimension   16.820509    3.099587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.138216  see above
  kinetic energy EKIN   =        10.933487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.204730 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3496: real time      0.3612
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135961.10 KBytes
  max/ min on nodes  :       6986.59       4296.23

    ORTHCH:  cpu time      0.3361: real time      0.3382
     LOOP+:  cpu time     11.2557: real time     11.3676


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9081: real time      3.9388
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0368: real time      4.0687

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1165824E+00  (-0.3143344E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1234960 magnetization 

  free energy =  -0.180025478566E+04  energy without entropy=  -0.180025003836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3468: real time      0.3489
  RMM-DIIS:  cpu time      1.2315: real time      1.2452
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8492: real time      1.8666

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1973607E-02  (-0.2528034E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1236536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297

  free energy =  -0.180025675927E+04  energy without entropy=  -0.180025224149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      1.3592: real time      1.3690
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9759: real time      1.9895

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4372356E-03  (-0.4798562E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1246419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314  0.7314

  free energy =  -0.180025719650E+04  energy without entropy=  -0.180025239675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.4082: real time      0.4105
  RMM-DIIS:  cpu time      1.0675: real time      1.0752
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6877: real time      1.6989

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) : 0.5906564E-05  (-0.6662679E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1246419 magnetization 

  free energy =  -0.180025719059E+04  energy without entropy=  -0.180025251231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25719059 eV

  energy  without entropy=    -1800.25251231  energy(sigma->0) =    -1800.25485145
 
 d Force = 0.1189195E+00[ 0.674E-01, 0.170E+00]  d Energy = 0.1189743E+00-0.548E-04
 d Force =-0.7244472E+00[-0.951E+00,-0.498E+00]  d Ewald  =-0.7245754E+00 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.122542    0.962505
  FORCE total and by dimension   16.671073    3.044696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.257191  see above
  kinetic energy EKIN   =        11.052195
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.204995 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3455: real time      0.3578
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135949.45 KBytes
  max/ min on nodes  :       6981.30       4297.49

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.2652: real time     11.3639


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7901: real time      3.8142
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9217: real time      3.9468

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1041281E+00  (-0.3199304E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1162348 magnetization 

  free energy =  -0.180036132464E+04  energy without entropy=  -0.180035835781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3546: real time      0.3567
  RMM-DIIS:  cpu time      1.1907: real time      1.2022
    ORTHCH:  cpu time      0.1351: real time      0.1357
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8159: real time      1.8310

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1790135E-02  (-0.2323944E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1166197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  0.7609

  free energy =  -0.180036311477E+04  energy without entropy=  -0.180036040266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.3891: real time      1.3990
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0137: real time      2.0272

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.4420981E-03  (-0.4629769E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1173146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  0.7690  0.7690

  free energy =  -0.180036355687E+04  energy without entropy=  -0.180036078005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.4363: real time      0.4387
  RMM-DIIS:  cpu time      1.1569: real time      1.1648
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8031: real time      1.8146

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.4799571E-05  (-0.6099136E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1173146 magnetization 

  free energy =  -0.180036355207E+04  energy without entropy=  -0.180036084805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36355207 eV

  energy  without entropy=    -1800.36084805  energy(sigma->0) =    -1800.36220006
 
 d Force = 0.1062454E+00[ 0.538E-01, 0.159E+00]  d Energy = 0.1063615E+00-0.116E-03
 d Force =-0.8881113E+00[-0.112E+01,-0.654E+00]  d Ewald  =-0.8882812E+00 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.006780    0.955430
  FORCE total and by dimension   16.548525    2.963379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.363552  see above
  kinetic energy EKIN   =        11.158274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.205278 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3413: real time      0.3941
    FEWALD:  cpu time      0.0147: real time      0.0148

 real space projection operators:
  total allocation   :     135944.92 KBytes
  max/ min on nodes  :       6981.84       4298.35

    ORTHCH:  cpu time      0.3640: real time      0.3662
     LOOP+:  cpu time     11.3001: real time     11.4456


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8445: real time      3.8712
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9785: real time      4.0059

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8854270E-01  (-0.3011750E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1096696 magnetization 

  free energy =  -0.180045209958E+04  energy without entropy=  -0.180045083034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.1877: real time      1.1998
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1941044E-02  (-0.2370768E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1098426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422

  free energy =  -0.180045404062E+04  energy without entropy=  -0.180045292123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      1.4126: real time      1.4230
    ORTHCH:  cpu time      0.1391: real time      0.1396
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0336: real time      2.0476

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5234952E-03  (-0.5395555E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1103337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  0.7213  0.7213

  free energy =  -0.180045456411E+04  energy without entropy=  -0.180045341296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.0982: real time      1.1063
    ORTHCH:  cpu time      0.1476: real time      0.1557
       DOS:  cpu time      0.0006: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time      1.6661: real time      1.7055

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3029709E-06  (-0.6122075E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1103337 magnetization 

  free energy =  -0.180045456442E+04  energy without entropy=  -0.180045340238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0562
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6818: real time      0.6860
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45456442 eV

  energy  without entropy=    -1800.45340238  energy(sigma->0) =    -1800.45398340
 
 d Force = 0.9091849E-01[ 0.381E-01, 0.144E+00]  d Energy = 0.9101235E-01-0.939E-04
 d Force =-0.1068870E+01[-0.131E+01,-0.830E+00]  d Ewald  =-0.1069081E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.934676    0.950219
  FORCE total and by dimension   16.458270    2.862469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.454564  see above
  kinetic energy EKIN   =        11.249081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.205483 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3478: real time      0.3596
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135942.76 KBytes
  max/ min on nodes  :       6981.15       4299.11

    ORTHCH:  cpu time      0.3379: real time      0.3397
     LOOP+:  cpu time     11.2060: real time     11.3630


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7846: real time      3.8183
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0597: real time      0.0599
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      3.9198: real time      3.9543

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7135896E-01  (-0.4161001E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1030526 magnetization 

  free energy =  -0.180052592308E+04  energy without entropy=  -0.180052557371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1216: real time      0.1223
    SETDIJ:  cpu time      0.0159: real time      0.0160
    EDDIAG:  cpu time      0.4970: real time      0.4996
  RMM-DIIS:  cpu time      1.1949: real time      1.2031
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0288: real time      2.0412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2080851E-02  (-0.2454294E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1037415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419

  free energy =  -0.180052800393E+04  energy without entropy=  -0.180052768211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3489: real time      0.3509
  RMM-DIIS:  cpu time      1.4168: real time      1.4265
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0340: real time      2.0473

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5237051E-03  (-0.5202657E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1042529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8467
  0.8467  0.8467

  free energy =  -0.180052852763E+04  energy without entropy=  -0.180052820828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.0681: real time      1.0815
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6446

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) :-0.1046961E-04  (-0.7095606E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1042529 magnetization 

  free energy =  -0.180052853810E+04  energy without entropy=  -0.180052821774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0592
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6775: real time      0.6816
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52853810 eV

  energy  without entropy=    -1800.52821774  energy(sigma->0) =    -1800.52837792
 
 d Force = 0.7378274E-01[ 0.204E-01, 0.127E+00]  d Energy = 0.7397369E-01-0.191E-03
 d Force =-0.1261476E+01[-0.151E+01,-0.102E+01]  d Ewald  =-0.1261720E+01 0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.867884    0.946900
  FORCE total and by dimension   16.400791    2.740660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.528538  see above
  kinetic energy EKIN   =        11.322805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.205734 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3395: real time      0.3721
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135950.14 KBytes
  max/ min on nodes  :       6982.30       4300.33

    ORTHCH:  cpu time      0.3332: real time      0.3351
     LOOP+:  cpu time     11.3153: real time     11.4443


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.8504: real time      3.8750
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.0693: real time      0.0696
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9991: real time      4.0247

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5347327E-01  (-0.3053091E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0973107 magnetization 

  free energy =  -0.180058200090E+04  energy without entropy=  -0.180058194730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3528
  RMM-DIIS:  cpu time      1.2497: real time      1.2581
    ORTHCH:  cpu time      0.1329: real time      0.1334
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8716: real time      1.8838

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895602E-02  (-0.2180747E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0981245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.180058389651E+04  energy without entropy=  -0.180058384158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4649: real time      1.4759
    ORTHCH:  cpu time      0.1379: real time      0.1384
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0820: real time      2.0965

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5170242E-03  (-0.5147323E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0987388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  0.7872  0.7872

  free energy =  -0.180058441353E+04  energy without entropy=  -0.180058435781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.0359: real time      1.0498
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6476

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.1056640E-04  (-0.6108964E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0987388 magnetization 

  free energy =  -0.180058442410E+04  energy without entropy=  -0.180058436858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6793: real time      0.6833
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0973: real time      0.0982
    MIXING:  cpu time      0.0158: real time      0.0159
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58442410 eV

  energy  without entropy=    -1800.58436858  energy(sigma->0) =    -1800.58439634
 
 d Force = 0.5575476E-01[ 0.247E-02, 0.109E+00]  d Energy = 0.5588599E-01-0.131E-03
 d Force =-0.1459744E+01[-0.171E+01,-0.121E+01]  d Ewald  =-0.1460012E+01 0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.6296: real time      0.6324


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.009225    0.945110
  FORCE total and by dimension   16.369777    2.796254
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.584424  see above
  kinetic energy EKIN   =        11.378544
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.205881 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   283.380
 mean temperature <T/S>/<1/S>  :   283.380

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3664: real time      0.5225
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.51 KBytes
  max/ min on nodes  :       6982.52       4300.92

    ORTHCH:  cpu time      0.3370: real time      0.3390
     LOOP+:  cpu time     11.9335: real time     12.1751


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.7809: real time      3.8051
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0885: real time      0.0888
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9450: real time      3.9702

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3547069E-01  (-0.3359001E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0925400 magnetization 

  free energy =  -0.180061988422E+04  energy without entropy=  -0.180061987739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3888: real time      0.4067
  RMM-DIIS:  cpu time      1.1952: real time      1.2034
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8533: real time      1.8809

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862385E-02  (-0.2056177E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0931111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747

  free energy =  -0.180062174660E+04  energy without entropy=  -0.180062173871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.4312: real time      1.4419
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0574: real time      2.0718

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4542480E-03  (-0.4522026E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0934982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  0.8197  0.8197

  free energy =  -0.180062220085E+04  energy without entropy=  -0.180062219261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.0283: real time      1.0413
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.5884: real time      1.6046

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2248309E-04  (-0.6185697E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0934982 magnetization 

  free energy =  -0.180062222333E+04  energy without entropy=  -0.180062221523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6758: real time      0.6799
    FORCOR:  cpu time      0.1315: real time      0.1319
    FORHAR:  cpu time      0.0535: real time      0.0536
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62222333 eV

  energy  without entropy=    -1800.62221523  energy(sigma->0) =    -1800.62221928
 
 d Force = 0.3760436E-01[-0.157E-01, 0.909E-01]  d Energy = 0.3779923E-01-0.195E-03
 d Force =-0.1657552E+01[-0.191E+01,-0.141E+01]  d Ewald  =-0.1657832E+01 0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.099315    0.944894
  FORCE total and by dimension   16.366046    2.878435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.622223  see above
  kinetic energy EKIN   =        11.416174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206050 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3399: real time      0.3731
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.44 KBytes
  max/ min on nodes  :       6983.12       4301.52

    ORTHCH:  cpu time      0.3363: real time      0.3382
     LOOP+:  cpu time     11.1812: real time     11.3186


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7710: real time      3.7948
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9004: real time      3.9251

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1809623E-01  (-0.2478452E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0877763 magnetization 

  free energy =  -0.180064029708E+04  energy without entropy=  -0.180064029538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.1980: real time      1.2064
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619058E-02  (-0.1731614E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0882141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.180064191613E+04  energy without entropy=  -0.180064191422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.4234: real time      1.4336
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0412: real time      2.0550

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4038191E-03  (-0.4000483E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0886503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012  0.7012

  free energy =  -0.180064231995E+04  energy without entropy=  -0.180064231799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3447: real time      0.3469
  RMM-DIIS:  cpu time      0.9802: real time      0.9870
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5381: real time      1.5483

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2612679E-04  (-0.4833492E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0886503 magnetization 

  free energy =  -0.180064234608E+04  energy without entropy=  -0.180064234414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0596
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6834
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.64234608 eV

  energy  without entropy=    -1800.64234414  energy(sigma->0) =    -1800.64234511
 
 d Force = 0.1986714E-01[-0.332E-01, 0.729E-01]  d Energy = 0.2012275E-01-0.256E-03
 d Force =-0.1848798E+01[-0.210E+01,-0.160E+01]  d Ewald  =-0.1849073E+01 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0920: 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     3.135692    0.945900
  FORCE total and by dimension   16.383464    2.904360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.642346  see above
  kinetic energy EKIN   =        11.436098
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206248 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3530: real time      0.3984
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.56 KBytes
  max/ min on nodes  :       6984.48       4299.40

    ORTHCH:  cpu time      0.3689: real time      0.3710
     LOOP+:  cpu time     11.0634: real time     11.1821


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8959: real time      3.9219
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0602: real time      4.0872

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1005220E-02  (-0.3254299E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0835434 magnetization 

  free energy =  -0.180064332517E+04  energy without entropy=  -0.180064332397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0625
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.1914: real time      1.1998
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1855038E-02  (-0.1920796E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0837191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883

  free energy =  -0.180064518021E+04  energy without entropy=  -0.180064517902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3521
  RMM-DIIS:  cpu time      1.4198: real time      1.4301
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0404: real time      2.0541

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4140933E-03  (-0.4073188E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0839930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  0.7055  0.7055

  free energy =  -0.180064559430E+04  energy without entropy=  -0.180064559312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      0.9944: real time      1.0018
    ORTHCH:  cpu time      0.1421: real time      0.1454
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5582: real time      1.5715

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3669710E-04  (-0.5219776E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0839930 magnetization 

  free energy =  -0.180064563100E+04  energy without entropy=  -0.180064562982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6830
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.64563100 eV

  energy  without entropy=    -1800.64562982  energy(sigma->0) =    -1800.64563041
 
 d Force = 0.3039884E-02[-0.498E-01, 0.559E-01]  d Energy = 0.3284921E-02-0.245E-03
 d Force =-0.2028028E+01[-0.228E+01,-0.178E+01]  d Ewald  =-0.2028295E+01 0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.117312    0.947956
  FORCE total and by dimension   16.419076    2.872295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.645631  see above
  kinetic energy EKIN   =        11.439219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206412 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3335: real time      0.3822
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135945.59 KBytes
  max/ min on nodes  :       6985.85       4299.58

    ORTHCH:  cpu time      0.3389: real time      0.3406
     LOOP+:  cpu time     11.1727: real time     11.3213


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0755
    SETDIJ:  cpu time      0.0271: real time      0.0272
     EDDAV:  cpu time      3.7952: real time      3.8192
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9558: real time      3.9808

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1464465E-01  (-0.3051203E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0793313 magnetization 

  free energy =  -0.180063094965E+04  energy without entropy=  -0.180063094826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      1.1916: real time      1.1998
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868583E-02  (-0.1931935E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0795281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.180063281823E+04  energy without entropy=  -0.180063281683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.4443: real time      1.4543
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0650: real time      2.0785

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4188501E-03  (-0.4114316E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0797902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275  0.6275

  free energy =  -0.180063323708E+04  energy without entropy=  -0.180063323571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0966: real time      0.0972
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3474: real time      0.3497
  RMM-DIIS:  cpu time      0.9940: real time      1.0013
    ORTHCH:  cpu time      0.1373: real time      0.1428
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5893: real time      1.6050

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3969925E-04  (-0.5314010E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0797902 magnetization 

  free energy =  -0.180063327678E+04  energy without entropy=  -0.180063327543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6780: real time      0.6820
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.63327678 eV

  energy  without entropy=    -1800.63327543  energy(sigma->0) =    -1800.63327611
 
 d Force =-0.1264474E-01[-0.652E-01, 0.399E-01]  d Energy =-0.1235422E-01-0.291E-03
 d Force =-0.2189950E+01[-0.244E+01,-0.194E+01]  d Ewald  =-0.2190192E+01 0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.046797    0.951036
  FORCE total and by dimension   16.472435    2.783725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.633277  see above
  kinetic energy EKIN   =        11.426675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206602 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3279: real time      0.3811
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.03 KBytes
  max/ min on nodes  :       6984.82       4299.86

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.1235: real time     11.2540


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.8320: real time      3.8576
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.9619: real time      3.9885

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2918341E-01  (-0.2363806E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0751027 magnetization 

  free energy =  -0.180060405367E+04  energy without entropy=  -0.180060405173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.1904: real time      1.1988
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8225

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1947749E-02  (-0.2028528E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0755738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  0.5769

  free energy =  -0.180060600142E+04  energy without entropy=  -0.180060599951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.4966: real time      1.5069
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0183: real time      0.0183
    CHARGE:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1363: real time      2.1504

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5227643E-03  (-0.5236215E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0758985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6068
  0.6068  0.6068

  free energy =  -0.180060652419E+04  energy without entropy=  -0.180060652229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.0065: real time      1.0137
    ORTHCH:  cpu time      0.1439: real time      0.1488
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.5740: real time      1.5887

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3137046E-04  (-0.5177094E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0758985 magnetization 

  free energy =  -0.180060655556E+04  energy without entropy=  -0.180060655366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0892: real time      0.0897
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6945: real time      0.6987
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.60655556 eV

  energy  without entropy=    -1800.60655366  energy(sigma->0) =    -1800.60655461
 
 d Force =-0.2699214E-01[-0.793E-01, 0.253E-01]  d Energy =-0.2672123E-01-0.271E-03
 d Force =-0.2330001E+01[-0.257E+01,-0.209E+01]  d Ewald  =-0.2330215E+01 0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.123402    0.955206
  FORCE total and by dimension   16.544647    2.734366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.606556  see above
  kinetic energy EKIN   =        11.399803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206753 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3365: real time      0.3766
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135932.00 KBytes
  max/ min on nodes  :       6982.34       4301.39

    ORTHCH:  cpu time      0.3356: real time      0.3374
     LOOP+:  cpu time     11.2338: real time     11.3534


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8156: real time      3.8402
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9488: real time      3.9742

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4202086E-01  (-0.3874452E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0722086 magnetization 

  free energy =  -0.180056450333E+04  energy without entropy=  -0.180056450050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0877
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.1904: real time      1.1988
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8369: real time      1.8517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1888919E-02  (-0.2028647E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0722552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6002
  0.6002

  free energy =  -0.180056639224E+04  energy without entropy=  -0.180056638931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3446: real time      0.3467
  RMM-DIIS:  cpu time      1.4624: real time      1.4724
    ORTHCH:  cpu time      0.1687: real time      0.1694
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0886: real time      0.0893
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1378: real time      2.1519

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4504324E-03  (-0.4480689E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0723546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  0.7707  0.7707

  free energy =  -0.180056684268E+04  energy without entropy=  -0.180056683977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4066: real time      0.4095
  RMM-DIIS:  cpu time      1.0094: real time      1.0174
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6397

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1805794E-04  (-0.5688821E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0723546 magnetization 

  free energy =  -0.180056686073E+04  energy without entropy=  -0.180056685790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6829
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56686073 eV

  energy  without entropy=    -1800.56685790  energy(sigma->0) =    -1800.56685932
 
 d Force =-0.4001289E-01[-0.922E-01, 0.122E-01]  d Energy =-0.3969482E-01-0.318E-03
 d Force =-0.2443695E+01[-0.269E+01,-0.220E+01]  d Ewald  =-0.2443888E+01 0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.241639    0.960543
  FORCE total and by dimension   16.637096    2.839750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.566861  see above
  kinetic energy EKIN   =        11.359928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.206932 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3337: real time      0.3764
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135929.82 KBytes
  max/ min on nodes  :       6981.62       4300.44

    ORTHCH:  cpu time      0.3765: real time      0.3785
     LOOP+:  cpu time     11.2930: real time     11.4138


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.0252: real time      4.0509
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1581: real time      4.1847

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5318302E-01  (-0.2447488E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0689363 magnetization 

  free energy =  -0.180051365966E+04  energy without entropy=  -0.180051365546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.1961: real time      1.2042
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555221E-02  (-0.1685314E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0690789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880

  free energy =  -0.180051521488E+04  energy without entropy=  -0.180051521074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.4169: real time      1.4269
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0389: real time      2.0526

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3761626E-03  (-0.3776825E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0692548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  0.7784  0.7784

  free energy =  -0.180051559104E+04  energy without entropy=  -0.180051558691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      0.9782: real time      0.9857
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5412: real time      1.5528

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1305877E-04  (-0.4663822E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0692548 magnetization 

  free energy =  -0.180051560410E+04  energy without entropy=  -0.180051559996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6823
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51560410 eV

  energy  without entropy=    -1800.51559996  energy(sigma->0) =    -1800.51560203
 
 d Force =-0.5160104E-01[-0.104E+00, 0.416E-03]  d Energy =-0.5125663E-01-0.344E-03
 d Force =-0.2527171E+01[-0.277E+01,-0.229E+01]  d Ewald  =-0.2527338E+01 0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.330355    0.967227
  FORCE total and by dimension   16.752871    2.909301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.515604  see above
  kinetic energy EKIN   =        11.308491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207113 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3505: real time      0.3620
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135936.28 KBytes
  max/ min on nodes  :       6981.50       4302.92

    ORTHCH:  cpu time      0.3354: real time      0.3373
     LOOP+:  cpu time     11.2716: real time     11.3593


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9228: real time      3.9473
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0527: real time      4.0782

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6299113E-01  (-0.2073773E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0665727 magnetization 

  free energy =  -0.180045259991E+04  energy without entropy=  -0.180045259416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.2385: real time      1.2493
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8619: real time      1.8764

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564009E-02  (-0.1666825E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0665259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095

  free energy =  -0.180045416392E+04  energy without entropy=  -0.180045415801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4261: real time      0.4285
  RMM-DIIS:  cpu time      1.4220: real time      1.4357
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1179: real time      2.1354

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3999168E-03  (-0.4010011E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0665695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019  0.7019

  free energy =  -0.180045456384E+04  energy without entropy=  -0.180045455796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3472: real time      0.3493
  RMM-DIIS:  cpu time      0.9706: real time      0.9779
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5274: real time      1.5403

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1830066E-04  (-0.4592379E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0665695 magnetization 

  free energy =  -0.180045458214E+04  energy without entropy=  -0.180045457633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6795: real time      0.6835
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45458214 eV

  energy  without entropy=    -1800.45457633  energy(sigma->0) =    -1800.45457923
 
 d Force =-0.6141094E-01[-0.113E+00,-0.965E-02]  d Energy =-0.6102196E-01-0.389E-03
 d Force =-0.2576882E+01[-0.281E+01,-0.234E+01]  d Ewald  =-0.2577027E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.390339    0.975651
  FORCE total and by dimension   16.898764    2.945471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.454582  see above
  kinetic energy EKIN   =        11.247278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207305 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3479: real time      0.3600
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135931.68 KBytes
  max/ min on nodes  :       6982.48       4303.49

    ORTHCH:  cpu time      0.3401: real time      0.3419
     LOOP+:  cpu time     11.2785: real time     11.3730


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8927: real time      3.9235
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0241: real time      4.0559

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7072505E-01  (-0.2890522E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0643973 magnetization 

  free energy =  -0.180038383879E+04  energy without entropy=  -0.180038383122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.2026: real time      1.2109
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8210: real time      1.8328

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1630061E-02  (-0.1705746E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0643622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907

  free energy =  -0.180038546885E+04  energy without entropy=  -0.180038546141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.4031: real time      1.4131
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0228: real time      2.0363

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3696388E-03  (-0.3670642E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0643944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399  0.7399

  free energy =  -0.180038583849E+04  energy without entropy=  -0.180038583107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3515: real time      0.3536
  RMM-DIIS:  cpu time      1.0009: real time      1.0080
    ORTHCH:  cpu time      0.1325: real time      0.1406
       DOS:  cpu time      0.0005: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5555: real time      1.5773

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2840158E-04  (-0.4631678E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0643944 magnetization 

  free energy =  -0.180038586689E+04  energy without entropy=  -0.180038585945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7280: real time      0.7321
    FORCOR:  cpu time      0.1425: real time      0.1430
    FORHAR:  cpu time      0.1650: real time      0.1654
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38586689 eV

  energy  without entropy=    -1800.38585945  energy(sigma->0) =    -1800.38586317
 
 d Force =-0.6903341E-01[-0.120E+00,-0.176E-01]  d Energy =-0.6871525E-01-0.318E-03
 d Force =-0.2589882E+01[-0.282E+01,-0.236E+01]  d Ewald  =-0.2590014E+01 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.425133    0.985833
  FORCE total and by dimension   17.075125    2.955342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.385867  see above
  kinetic energy EKIN   =        11.178479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207388 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3379: real time      0.3777
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.12 KBytes
  max/ min on nodes  :       6981.37       4303.24

    ORTHCH:  cpu time      0.3383: real time      0.3404
     LOOP+:  cpu time     11.3380: real time     11.4688


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7715: real time      3.7951
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8992: real time      3.9238

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7541603E-01  (-0.2408620E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0628824 magnetization 

  free energy =  -0.180031042246E+04  energy without entropy=  -0.180031041368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.1935: real time      1.2018
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8359: real time      1.8478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540931E-02  (-0.1625536E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113

  free energy =  -0.180031196339E+04  energy without entropy=  -0.180031195449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      1.4142: real time      1.4245
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0362: real time      2.0501

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3590639E-03  (-0.3609016E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  0.6688  0.6688

  free energy =  -0.180031232245E+04  energy without entropy=  -0.180031231360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      0.9599: real time      0.9667
    ORTHCH:  cpu time      0.1394: real time      0.1450
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5215: real time      1.5367

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.2470307E-04  (-0.4138601E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0627782 magnetization 

  free energy =  -0.180031234715E+04  energy without entropy=  -0.180031233836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.7676: real time      0.7720
    FORCOR:  cpu time      0.1099: real time      0.1102
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31234715 eV

  energy  without entropy=    -1800.31233836  energy(sigma->0) =    -1800.31234276
 
 d Force =-0.7386657E-01[-0.125E+00,-0.230E-01]  d Energy =-0.7351973E-01-0.347E-03
 d Force =-0.2563955E+01[-0.279E+01,-0.234E+01]  d Ewald  =-0.2564075E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.432963    0.997620
  FORCE total and by dimension   17.279285    2.934983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.312347  see above
  kinetic energy EKIN   =        11.104882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207465 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   293.195
 mean temperature <T/S>/<1/S>  :   293.195

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3853: real time      0.4533
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135936.85 KBytes
  max/ min on nodes  :       6981.77       4303.70

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.1456: real time     11.2913


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8166: real time      3.8414
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9473: real time      3.9729

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.7698678E-01  (-0.2904139E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0614470 magnetization 

  free energy =  -0.180023533567E+04  energy without entropy=  -0.180023532630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.1924: real time      1.2007
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1685849E-02  (-0.1735842E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0613730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6081
  0.6081

  free energy =  -0.180023702152E+04  energy without entropy=  -0.180023701220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.4182: real time      1.4281
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0407: real time      2.0542

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3920178E-03  (-0.3928615E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0613354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5851
  0.5851  0.5851

  free energy =  -0.180023741354E+04  energy without entropy=  -0.180023740418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0796
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      0.9807: real time      0.9882
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5590: real time      1.5727

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3223935E-04  (-0.4565719E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0613354 magnetization 

  free energy =  -0.180023744578E+04  energy without entropy=  -0.180023743639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6773: real time      0.6816
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23744578 eV

  energy  without entropy=    -1800.23743639  energy(sigma->0) =    -1800.23744109
 
 d Force =-0.7524929E-01[-0.125E+00,-0.251E-01]  d Energy =-0.7490137E-01-0.348E-03
 d Force =-0.2498201E+01[-0.272E+01,-0.227E+01]  d Ewald  =-0.2498326E+01 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.418456    1.010889
  FORCE total and by dimension   17.509107    2.891089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.237446  see above
  kinetic energy EKIN   =        11.029932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207514 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3924: real time      0.4051
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.35 KBytes
  max/ min on nodes  :       6979.45       4305.80

    ORTHCH:  cpu time      0.3564: real time      0.3585
     LOOP+:  cpu time     11.1397: real time     11.2332


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8271: real time      3.8540
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9601: real time      3.9879

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7440746E-01  (-0.3363829E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0600761 magnetization 

  free energy =  -0.180016300608E+04  energy without entropy=  -0.180016299675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3467: real time      0.3491
  RMM-DIIS:  cpu time      1.1941: real time      1.2027
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0701: real time      0.0705
    MIXING:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.8267: real time      1.8392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1756133E-02  (-0.1842486E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0602418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5248
  0.5248

  free energy =  -0.180016476221E+04  energy without entropy=  -0.180016475265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3658: real time      0.3680
  RMM-DIIS:  cpu time      1.4077: real time      1.4180
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0674: real time      2.0816

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3932421E-03  (-0.3949972E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0603443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  0.7087  0.7087

  free energy =  -0.180016515545E+04  energy without entropy=  -0.180016514590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.0056: real time      1.0179
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5675: real time      1.5831

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1723134E-04  (-0.5057342E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0603443 magnetization 

  free energy =  -0.180016517268E+04  energy without entropy=  -0.180016516322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0596
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6822
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16517268 eV

  energy  without entropy=    -1800.16516322  energy(sigma->0) =    -1800.16516795
 
 d Force =-0.7260359E-01[-0.122E+00,-0.234E-01]  d Energy =-0.7227310E-01-0.330E-03
 d Force =-0.2392856E+01[-0.261E+01,-0.217E+01]  d Ewald  =-0.2392977E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.379509    1.024624
  FORCE total and by dimension   17.747003    3.039612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.165173  see above
  kinetic energy EKIN   =        10.957633
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207540 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3363: real time      0.3709
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.60 KBytes
  max/ min on nodes  :       6981.52       4308.30

    ORTHCH:  cpu time      0.3433: real time      0.3452
     LOOP+:  cpu time     11.1346: real time     11.2581


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8209: real time      3.8465
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9503: real time      3.9768

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6731973E-01  (-0.2905114E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0597013 magnetization 

  free energy =  -0.180009783572E+04  energy without entropy=  -0.180009782685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      1.1930: real time      1.2016
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1660329E-02  (-0.1765116E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0595975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  0.5308

  free energy =  -0.180009949605E+04  energy without entropy=  -0.180009948736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0754
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3883: real time      0.3908
  RMM-DIIS:  cpu time      1.5078: real time      1.5180
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1827: real time      2.1969

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4072258E-03  (-0.4104973E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0594827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  0.7832  0.7832

  free energy =  -0.180009990328E+04  energy without entropy=  -0.180009989455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.0572: real time      1.0660
    ORTHCH:  cpu time      0.1571: real time      0.1578
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6477

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1149945E-04  (-0.5086678E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0594827 magnetization 

  free energy =  -0.180009991478E+04  energy without entropy=  -0.180009990595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.6763: real time      0.6806
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.09991478 eV

  energy  without entropy=    -1800.09990595  energy(sigma->0) =    -1800.09991036
 
 d Force =-0.6555360E-01[-0.114E+00,-0.174E-01]  d Energy =-0.6525790E-01-0.296E-03
 d Force =-0.2250120E+01[-0.247E+01,-0.203E+01]  d Ewald  =-0.2250241E+01 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.428019    1.038270
  FORCE total and by dimension   17.983372    3.334127
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.099915  see above
  kinetic energy EKIN   =        10.892366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207548 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3360: real time      0.3763
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.62 KBytes
  max/ min on nodes  :       6982.35       4310.06

    ORTHCH:  cpu time      0.3380: real time      0.3402
     LOOP+:  cpu time     11.2852: real time     11.4050


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7851: real time      3.8089
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9155: real time      3.9402

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5616008E-01  (-0.3134753E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0589873 magnetization 

  free energy =  -0.180004374320E+04  energy without entropy=  -0.180004373543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0623
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3535: real time      0.3557
  RMM-DIIS:  cpu time      1.1919: real time      1.2004
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1736878E-02  (-0.1815956E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0591431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5536
  0.5536

  free energy =  -0.180004548008E+04  energy without entropy=  -0.180004547219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.4847: real time      1.5109
    ORTHCH:  cpu time      0.1429: real time      0.1435
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1071: real time      2.1370

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4136749E-03  (-0.4148528E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0592286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241  0.7241

  free energy =  -0.180004589375E+04  energy without entropy=  -0.180004588586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      1.0030: real time      1.0137
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5665: real time      1.5805

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1820152E-04  (-0.4962655E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0592286 magnetization 

  free energy =  -0.180004591196E+04  energy without entropy=  -0.180004590411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6838
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04591196 eV

  energy  without entropy=    -1800.04590411  energy(sigma->0) =    -1800.04590803
 
 d Force =-0.5424014E-01[-0.101E+00,-0.699E-02]  d Energy =-0.5400282E-01-0.237E-03
 d Force =-0.2074395E+01[-0.229E+01,-0.186E+01]  d Ewald  =-0.2074507E+01 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.661980    1.050500
  FORCE total and by dimension   18.195191    3.562760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.045912  see above
  kinetic energy EKIN   =        10.838357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207555 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3331: real time      0.3769
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135965.80 KBytes
  max/ min on nodes  :       6981.78       4312.20

    ORTHCH:  cpu time      0.3370: real time      0.3390
     LOOP+:  cpu time     11.1090: real time     11.2474


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8682: real time      3.8932
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0026: real time      4.0285

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4138277E-01  (-0.2922510E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0585209 magnetization 

  free energy =  -0.180000451098E+04  energy without entropy=  -0.180000450441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1966: real time      1.2051
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1698969E-02  (-0.1753901E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0588387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.180000620995E+04  energy without entropy=  -0.180000620339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.4277: real time      1.4377
    ORTHCH:  cpu time      0.1350: real time      0.1357
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0476: real time      2.0615

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4293606E-03  (-0.4257511E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0590070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838  0.6838

  free energy =  -0.180000663931E+04  energy without entropy=  -0.180000663273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1101
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3431: real time      0.3452
  RMM-DIIS:  cpu time      0.9930: real time      1.0068
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5976: real time      1.6148

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3171524E-04  (-0.4606499E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0590070 magnetization 

  free energy =  -0.180000667103E+04  energy without entropy=  -0.180000666442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6758: real time      0.6802
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00667103 eV

  energy  without entropy=    -1800.00666442  energy(sigma->0) =    -1800.00666773
 
 d Force =-0.3946507E-01[-0.860E-01, 0.706E-02]  d Energy =-0.3924093E-01-0.224E-03
 d Force =-0.1872076E+01[-0.209E+01,-0.165E+01]  d Ewald  =-0.1872182E+01 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     3.806722    1.060044
  FORCE total and by dimension   18.360500    3.703712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.006671  see above
  kinetic energy EKIN   =        10.799035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207636 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3367: real time      0.3720
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135968.80 KBytes
  max/ min on nodes  :       6981.24       4313.93

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     11.1672: real time     11.3005


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9564: real time      3.9816
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0871: real time      4.1132

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2409689E-01  (-0.3163025E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0584967 magnetization 

  free energy =  -0.179998254243E+04  energy without entropy=  -0.179998253706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3522: real time      0.3546
  RMM-DIIS:  cpu time      1.2447: real time      1.2539
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8688: real time      1.8820

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1604854E-02  (-0.1684253E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0588195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392

  free energy =  -0.179998414728E+04  energy without entropy=  -0.179998414184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3520: real time      0.3543
  RMM-DIIS:  cpu time      1.4169: real time      1.4268
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0369: real time      2.0505

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3711176E-03  (-0.3705975E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0590309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328  0.6328

  free energy =  -0.179998451840E+04  energy without entropy=  -0.179998451297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3474: real time      0.3498
  RMM-DIIS:  cpu time      0.9869: real time      0.9998
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5457: real time      1.5623

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3174940E-04  (-0.4436112E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0590309 magnetization 

  free energy =  -0.179998455015E+04  energy without entropy=  -0.179998454473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6778: real time      0.6817
    FORCOR:  cpu time      0.1010: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98455015 eV

  energy  without entropy=    -1799.98454473  energy(sigma->0) =    -1799.98454744
 
 d Force =-0.2235685E-01[-0.684E-01, 0.237E-01]  d Energy =-0.2212088E-01-0.236E-03
 d Force =-0.1651190E+01[-0.187E+01,-0.143E+01]  d Ewald  =-0.1651286E+01 0.953E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.860729    1.066512
  FORCE total and by dimension   18.472522    3.754680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.984550  see above
  kinetic energy EKIN   =        10.776713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.207837 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3375: real time      0.3689
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135970.84 KBytes
  max/ min on nodes  :       6980.83       4313.51

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.2442: real time     11.3655


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9360: real time      3.9608
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0673: real time      4.0929

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6599372E-02  (-0.2850608E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0585527 magnetization 

  free energy =  -0.179997791903E+04  energy without entropy=  -0.179997791477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0956
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3492: real time      0.3512
  RMM-DIIS:  cpu time      1.1916: real time      1.1999
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8432: real time      1.8585

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1568992E-02  (-0.1623398E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0590046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.179997948802E+04  energy without entropy=  -0.179997948380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.4358: real time      1.4457
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0581: real time      2.0715

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3700989E-03  (-0.3690127E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0592280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.179997985812E+04  energy without entropy=  -0.179997985388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.0345: real time      1.0416
    ORTHCH:  cpu time      0.1397: real time      0.1446
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5981: real time      1.6129

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3196096E-04  (-0.4294453E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0592280 magnetization 

  free energy =  -0.179997989008E+04  energy without entropy=  -0.179997988583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6752: real time      0.6794
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.97989008 eV

  energy  without entropy=    -1799.97988583  energy(sigma->0) =    -1799.97988795
 
 d Force =-0.4844209E-02[-0.512E-01, 0.416E-01]  d Energy =-0.4660069E-02-0.184E-03
 d Force =-0.1420776E+01[-0.164E+01,-0.120E+01]  d Ewald  =-0.1420861E+01 0.848E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.815492    1.069426
  FORCE total and by dimension   18.523003    3.709321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.979890  see above
  kinetic energy EKIN   =        10.771784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.208106 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3336: real time      0.3787
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135969.28 KBytes
  max/ min on nodes  :       6981.60       4313.53

    ORTHCH:  cpu time      0.3377: real time      0.3396
     LOOP+:  cpu time     11.2644: real time     11.3901


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7529: real time      3.7765
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8844: real time      3.9089

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9078549E-02  (-0.2619867E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0587479 magnetization 

  free energy =  -0.179998893667E+04  energy without entropy=  -0.179998893340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3516: real time      0.3536
  RMM-DIIS:  cpu time      1.1985: real time      1.2069
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8214: real time      1.8334

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1854978E-02  (-0.1950049E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0592872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.5773

  free energy =  -0.179999079164E+04  energy without entropy=  -0.179999078831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3521: real time      0.3542
  RMM-DIIS:  cpu time      1.4255: real time      1.4356
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0475: real time      2.0612

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5211350E-03  (-0.5214294E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0596062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  0.6989  0.6989

  free energy =  -0.179999131278E+04  energy without entropy=  -0.179999130945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      1.0855: real time      1.0931
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6569

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2614842E-04  (-0.5313017E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0596062 magnetization 

  free energy =  -0.179999133893E+04  energy without entropy=  -0.179999133562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7098: real time      0.7140
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99133893 eV

  energy  without entropy=    -1799.99133562  energy(sigma->0) =    -1799.99133727
 
 d Force = 0.1120040E-01[-0.357E-01, 0.581E-01]  d Energy = 0.1144885E-01-0.248E-03
 d Force =-0.1189783E+01[-0.142E+01,-0.961E+00]  d Ewald  =-0.1189857E+01 0.742E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.787499    1.068611
  FORCE total and by dimension   18.508884    3.572444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.991339  see above
  kinetic energy EKIN   =        10.782784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.208555 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.3468: real time      0.3601
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135974.09 KBytes
  max/ min on nodes  :       6979.41       4314.26

    ORTHCH:  cpu time      0.3404: real time      0.3422
     LOOP+:  cpu time     11.1485: real time     11.2360


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9932: real time      4.0206
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1231: real time      4.1514

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2221741E-01  (-0.3518427E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0590954 magnetization 

  free energy =  -0.180001353019E+04  energy without entropy=  -0.180001352766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.1945: real time      1.2028
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8171: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748088E-02  (-0.1831765E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0596954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742

  free energy =  -0.180001527827E+04  energy without entropy=  -0.180001527579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.4225: real time      1.4327
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0409: real time      2.0546

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4511974E-03  (-0.4482588E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0599571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503  0.7503

  free energy =  -0.180001572947E+04  energy without entropy=  -0.180001572698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3466: real time      0.3490
  RMM-DIIS:  cpu time      1.0190: real time      1.0263
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5768: real time      1.5896

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2588274E-04  (-0.5216769E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0599571 magnetization 

  free energy =  -0.180001575535E+04  energy without entropy=  -0.180001575285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7360: real time      0.7402
    FORCOR:  cpu time      0.1339: real time      0.1346
    FORHAR:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01575535 eV

  energy  without entropy=    -1800.01575285  energy(sigma->0) =    -1800.01575410
 
 d Force = 0.2422660E-01[-0.236E-01, 0.720E-01]  d Energy = 0.2441643E-01-0.190E-03
 d Force =-0.9663606E+00[-0.120E+01,-0.731E+00]  d Ewald  =-0.9664268E+00 0.662E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.744088    1.064856
  FORCE total and by dimension   18.443840    3.352571
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.015755  see above
  kinetic energy EKIN   =        10.806727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.209028 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3442: real time      0.3596
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.82 KBytes
  max/ min on nodes  :       6977.84       4315.41

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.3626: real time     11.4575


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.9003: real time      3.9253
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0300: real time      4.0559

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3098356E-01  (-0.2739700E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0598260 magnetization 

  free energy =  -0.180004671303E+04  energy without entropy=  -0.180004671117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.2349: real time      1.2430
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8554: real time      1.8671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1538790E-02  (-0.1611760E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0604730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611

  free energy =  -0.180004825182E+04  energy without entropy=  -0.180004824994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.4258: real time      1.4362
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0489: real time      2.0629

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3729031E-03  (-0.3738541E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0608381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071  0.7071

  free energy =  -0.180004862473E+04  energy without entropy=  -0.180004862284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      0.9770: real time      0.9842
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5395: real time      1.5499

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.1996713E-04  (-0.4409168E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0608381 magnetization 

  free energy =  -0.180004864469E+04  energy without entropy=  -0.180004864282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6817: real time      0.6856
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04864469 eV

  energy  without entropy=    -1800.04864282  energy(sigma->0) =    -1800.04864376
 
 d Force = 0.3263650E-01[-0.166E-01, 0.818E-01]  d Energy = 0.3288934E-01-0.253E-03
 d Force =-0.7563483E+00[-0.998E+00,-0.515E+00]  d Ewald  =-0.7564124E+00 0.641E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     3.634443    1.059039
  FORCE total and by dimension   18.343089    3.197013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.048645  see above
  kinetic energy EKIN   =        10.839034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.209611 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.717
 mean temperature <T/S>/<1/S>  :   280.717

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3481: real time      0.3893
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135974.27 KBytes
  max/ min on nodes  :       6976.05       4317.52

    ORTHCH:  cpu time      0.3398: real time      0.3419
     LOOP+:  cpu time     11.1956: real time     11.3275


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.8610: real time      3.8864
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9918: real time      4.0180

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3408359E-01  (-0.2254017E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0606306 magnetization 

  free energy =  -0.180008270832E+04  energy without entropy=  -0.180008270693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0822
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3954: real time      0.3977
  RMM-DIIS:  cpu time      1.2002: real time      1.2086
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8887: real time      1.9010

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537666E-02  (-0.1602764E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0613746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5986
  0.5986

  free energy =  -0.180008424598E+04  energy without entropy=  -0.180008424462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3882: real time      0.3905
  RMM-DIIS:  cpu time      1.4807: real time      1.4910
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0719: real time      0.0732
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1531: real time      2.1681

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4221973E-03  (-0.4226833E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0617475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921  0.6921

  free energy =  -0.180008466818E+04  energy without entropy=  -0.180008466682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0836
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3688: real time      0.3711
  RMM-DIIS:  cpu time      0.9766: real time      0.9838
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5811: real time      1.5919

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2441299E-04  (-0.4295474E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0617475 magnetization 

  free energy =  -0.180008469259E+04  energy without entropy=  -0.180008469122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6785: real time      0.6825
    FORCOR:  cpu time      0.1020: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08469259 eV

  energy  without entropy=    -1800.08469122  energy(sigma->0) =    -1800.08469191
 
 d Force = 0.3573671E-01[-0.147E-01, 0.862E-01]  d Energy = 0.3604790E-01-0.311E-03
 d Force =-0.5630691E+00[-0.811E+00,-0.315E+00]  d Ewald  =-0.5631329E+00 0.638E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0955


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.461589    1.052248
  FORCE total and by dimension   18.225474    3.253152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.084693  see above
  kinetic energy EKIN   =        10.874439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.210254 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3373: real time      0.3719
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135970.64 KBytes
  max/ min on nodes  :       6975.90       4318.85

    ORTHCH:  cpu time      0.3416: real time      0.3436
     LOOP+:  cpu time     11.3272: real time     11.4550


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8210: real time      3.8451
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9538: real time      3.9787

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3181710E-01  (-0.2875273E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0619421 magnetization 

  free energy =  -0.180011648528E+04  energy without entropy=  -0.180011648429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.1931: real time      1.2013
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8260

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1718136E-02  (-0.1808547E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0626461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7105
  0.7105

  free energy =  -0.180011820341E+04  energy without entropy=  -0.180011820242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0735
    SETDIJ:  cpu time      0.0199: real time      0.0199
    EDDIAG:  cpu time      0.3940: real time      0.3962
  RMM-DIIS:  cpu time      1.4996: real time      1.5107
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1850: real time      2.1998

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4527979E-03  (-0.4503756E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0630957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332  0.7332

  free energy =  -0.180011865621E+04  energy without entropy=  -0.180011865521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0827
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3494: real time      0.3518
  RMM-DIIS:  cpu time      1.0035: real time      1.0108
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.5884: real time      1.6022

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3194311E-04  (-0.4944983E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0630957 magnetization 

  free energy =  -0.180011868815E+04  energy without entropy=  -0.180011868716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0964: real time      0.0969
    FORLOC:  cpu time      0.0407: real time      0.0407
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11868815 eV

  energy  without entropy=    -1800.11868716  energy(sigma->0) =    -1800.11868766
 
 d Force = 0.3368685E-01[-0.180E-01, 0.854E-01]  d Energy = 0.3399556E-01-0.309E-03
 d Force =-0.3868626E+00[-0.641E+00,-0.133E+00]  d Ewald  =-0.3869404E+00 0.777E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.396405    1.045637
  FORCE total and by dimension   18.110958    3.291972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.118688  see above
  kinetic energy EKIN   =        10.907836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.210852 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3452: real time      0.3616
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135964.12 KBytes
  max/ min on nodes  :       6976.37       4318.04

    ORTHCH:  cpu time      0.3408: real time      0.3429
     LOOP+:  cpu time     11.3040: real time     11.3980


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9270: real time      3.9523
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0588: real time      4.0849

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2563630E-01  (-0.2569882E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0636801 magnetization 

  free energy =  -0.180014429251E+04  energy without entropy=  -0.180014429180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.1956: real time      1.2039
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510467E-02  (-0.1569551E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0643441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.180014580297E+04  energy without entropy=  -0.180014580228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3500
  RMM-DIIS:  cpu time      1.4235: real time      1.4339
    ORTHCH:  cpu time      0.1388: real time      0.1412
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0406: real time      2.0562

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3688014E-03  (-0.3696020E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0646208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6462
  0.6462  0.6462

  free energy =  -0.180014617177E+04  energy without entropy=  -0.180014617108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      0.9844: real time      0.9940
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5478: real time      1.5607

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3089602E-04  (-0.4169641E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0646208 magnetization 

  free energy =  -0.180014620267E+04  energy without entropy=  -0.180014620197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6784: real time      0.6826
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.14620267 eV

  energy  without entropy=    -1800.14620197  energy(sigma->0) =    -1800.14620232
 
 d Force = 0.2723689E-01[-0.253E-01, 0.798E-01]  d Energy = 0.2751452E-01-0.278E-03
 d Force =-0.2255748E+00[-0.484E+00, 0.324E-01]  d Ewald  =-0.2256503E+00 0.755E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.421947    1.040045
  FORCE total and by dimension   18.014104    3.313132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.146203  see above
  kinetic energy EKIN   =        10.934857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.211346 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.3305: real time      0.4311
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135972.17 KBytes
  max/ min on nodes  :       6976.23       4319.34

    ORTHCH:  cpu time      0.3377: real time      0.3395
     LOOP+:  cpu time     11.1608: real time     11.3402


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9668: real time      3.9916
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0937: real time      4.1193

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1587106E-01  (-0.2780114E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0658693 magnetization 

  free energy =  -0.180016204283E+04  energy without entropy=  -0.180016204234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3890: real time      0.3914
  RMM-DIIS:  cpu time      1.2026: real time      1.2127
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8796: real time      1.8936

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1601278E-02  (-0.1657642E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0663932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.180016364411E+04  energy without entropy=  -0.180016364362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.4223: real time      1.4321
    ORTHCH:  cpu time      0.1418: real time      0.1424
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0438: real time      2.0574

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3718220E-03  (-0.3740669E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0666668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174  0.6174

  free energy =  -0.180016401593E+04  energy without entropy=  -0.180016401544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      0.9879: real time      0.9951
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.5493: real time      1.5601

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3026475E-04  (-0.4484043E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0666668 magnetization 

  free energy =  -0.180016404620E+04  energy without entropy=  -0.180016404570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16404620 eV

  energy  without entropy=    -1800.16404570  energy(sigma->0) =    -1800.16404595
 
 d Force = 0.1762981E-01[-0.355E-01, 0.708E-01]  d Energy = 0.1784353E-01-0.214E-03
 d Force =-0.7461236E-01[-0.335E+00, 0.186E+00]  d Ewald  =-0.7468738E-01 0.750E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.430291    1.036052
  FORCE total and by dimension   17.944938    3.316888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.164046  see above
  kinetic energy EKIN   =        10.952367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.211679 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3285: real time      0.3865
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135965.88 KBytes
  max/ min on nodes  :       6976.16       4316.68

    ORTHCH:  cpu time      0.3386: real time      0.3406
     LOOP+:  cpu time     11.2661: real time     11.4001


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8790: real time      3.9038
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0099: real time      4.0356

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4494737E-02  (-0.2483646E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0679975 magnetization 

  free energy =  -0.180016851067E+04  energy without entropy=  -0.180016851032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.1916: real time      1.2007
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1750573E-02  (-0.1823956E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0685855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5449
  0.5449

  free energy =  -0.180017026125E+04  energy without entropy=  -0.180017026091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3433: real time      0.3456
  RMM-DIIS:  cpu time      1.4326: real time      1.4429
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0463: real time      2.0604

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4716324E-03  (-0.4741691E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0688433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796  0.6796

  free energy =  -0.180017073288E+04  energy without entropy=  -0.180017073254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.4086: real time      0.4108
  RMM-DIIS:  cpu time      1.0071: real time      1.0144
    ORTHCH:  cpu time      0.1332: real time      0.1338
       DOS:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      1.6279: real time      1.6385

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2668145E-04  (-0.5014593E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0688433 magnetization 

  free energy =  -0.180017075956E+04  energy without entropy=  -0.180017075921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6774: real time      0.6819
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17075956 eV

  energy  without entropy=    -1800.17075921  energy(sigma->0) =    -1800.17075939
 
 d Force = 0.6436136E-02[-0.468E-01, 0.596E-01]  d Energy = 0.6713360E-02-0.277E-03
 d Force = 0.7158441E-01[-0.189E+00, 0.332E+00]  d Ewald  = 0.7151897E-01 0.654E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.426727    1.034293
  FORCE total and by dimension   17.914481    3.307357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.170760  see above
  kinetic energy EKIN   =        10.958790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.211970 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3315: real time      0.3970
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135958.00 KBytes
  max/ min on nodes  :       6975.03       4317.16

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.1963: real time     11.3713


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7972: real time      3.8222
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9276: real time      3.9534

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6658842E-02  (-0.3129683E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0710077 magnetization 

  free energy =  -0.180016407404E+04  energy without entropy=  -0.180016407379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3523: real time      0.3544
  RMM-DIIS:  cpu time      1.1907: real time      1.2018
    ORTHCH:  cpu time      0.1391: real time      0.1396
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8280

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1880661E-02  (-0.1974833E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0713171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5360
  0.5360

  free energy =  -0.180016595470E+04  energy without entropy=  -0.180016595445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3544: real time      0.3592
  RMM-DIIS:  cpu time      1.4297: real time      1.4401
    ORTHCH:  cpu time      0.1623: real time      0.1631
       DOS:  cpu time      0.0043: real time      0.0044
    CHARGE:  cpu time      0.0873: real time      0.0876
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1102: real time      2.1271

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4820151E-03  (-0.4835325E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0715549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  0.7611  0.7611

  free energy =  -0.180016643671E+04  energy without entropy=  -0.180016643647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0832
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3599: real time      0.3620
  RMM-DIIS:  cpu time      1.0542: real time      1.0617
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6503: real time      1.6610

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2302413E-04  (-0.5645901E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0715549 magnetization 

  free energy =  -0.180016645974E+04  energy without entropy=  -0.180016645949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16645974 eV

  energy  without entropy=    -1800.16645949  energy(sigma->0) =    -1800.16645961
 
 d Force =-0.4617164E-02[-0.575E-01, 0.483E-01]  d Energy =-0.4299823E-02-0.317E-03
 d Force = 0.2190285E+00[-0.402E-01, 0.478E+00]  d Ewald  = 0.2189745E+00 0.540E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.436170    1.034550
  FORCE total and by dimension   17.918939    3.283448
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.166460  see above
  kinetic energy EKIN   =        10.954262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212198 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3286: real time      0.3848
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135950.84 KBytes
  max/ min on nodes  :       6973.37       4318.46

    ORTHCH:  cpu time      0.3943: real time      0.3964
     LOOP+:  cpu time     11.2556: real time     11.4134


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      6.5348: real time      6.5656
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      6.6654: real time      6.6972

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1599587E-01  (-0.3381677E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0739482 magnetization 

  free energy =  -0.180015044084E+04  energy without entropy=  -0.180015044067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      1.1869: real time      1.1953
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8051: real time      1.8172

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1810529E-02  (-0.1883321E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0741697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5367
  0.5367

  free energy =  -0.180015225137E+04  energy without entropy=  -0.180015225120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3579: real time      0.3604
  RMM-DIIS:  cpu time      1.4428: real time      1.4597
    ORTHCH:  cpu time      0.1223: real time      0.6211
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0542: real time      2.5731

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4167625E-03  (-0.4150148E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0742267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  0.7281  0.7281

  free energy =  -0.180015266813E+04  energy without entropy=  -0.180015266796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0835
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.0160: real time      1.0234
    ORTHCH:  cpu time      0.1528: real time      0.1535
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.6110: real time      1.6255

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2858317E-04  (-0.5351379E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0742267 magnetization 

  free energy =  -0.180015269672E+04  energy without entropy=  -0.180015269654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0788: real time      0.0794
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6768: real time      0.6811
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.15269672 eV

  energy  without entropy=    -1800.15269654  energy(sigma->0) =    -1800.15269663
 
 d Force =-0.1401476E-01[-0.663E-01, 0.382E-01]  d Energy =-0.1376302E-01-0.252E-03
 d Force = 0.3731397E+00[ 0.117E+00, 0.629E+00]  d Ewald  = 0.3731137E+00 0.259E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.589281    1.036790
  FORCE total and by dimension   17.957727    3.243865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.152697  see above
  kinetic energy EKIN   =        10.940427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212269 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3430: real time      0.3602
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135945.16 KBytes
  max/ min on nodes  :       6972.96       4321.58

    ORTHCH:  cpu time      0.3372: real time      0.3392
     LOOP+:  cpu time     13.8683: real time     14.4761


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.9060: real time      3.9311
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0341: real time      4.0601

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2206632E-01  (-0.2606148E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0769945 magnetization 

  free energy =  -0.180013060181E+04  energy without entropy=  -0.180013060168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.1935: real time      1.2022
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8251

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591924E-02  (-0.1652307E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0771749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5741
  0.5741

  free energy =  -0.180013219373E+04  energy without entropy=  -0.180013219360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4227: real time      1.4331
    ORTHCH:  cpu time      0.1387: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0426: real time      2.0565

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3786964E-03  (-0.3789378E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0773457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484  0.6484

  free energy =  -0.180013257243E+04  energy without entropy=  -0.180013257230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      0.9925: real time      1.0000
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5535: real time      1.5644

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2767330E-04  (-0.4411502E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0773457 magnetization 

  free energy =  -0.180013260010E+04  energy without entropy=  -0.180013259997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6804: real time      0.6845
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13260010 eV

  energy  without entropy=    -1800.13259997  energy(sigma->0) =    -1800.13260004
 
 d Force =-0.2040595E-01[-0.717E-01, 0.309E-01]  d Energy =-0.2009661E-01-0.309E-03
 d Force = 0.5379012E+00[ 0.286E+00, 0.790E+00]  d Ewald  = 0.5379096E+00-0.841E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.739789    1.040698
  FORCE total and by dimension   18.025418    3.195701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132600  see above
  kinetic energy EKIN   =        10.920275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212325 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3341: real time      0.3750
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.59 KBytes
  max/ min on nodes  :       6972.21       4321.36

    ORTHCH:  cpu time      0.3412: real time      0.3430
     LOOP+:  cpu time     11.1538: real time     11.2713


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9974: real time      4.0248
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1280: real time      4.1563

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2486431E-01  (-0.2940868E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0801047 magnetization 

  free energy =  -0.180010770812E+04  energy without entropy=  -0.180010770801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0758
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3709: real time      0.3732
  RMM-DIIS:  cpu time      1.2097: real time      1.2182
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8651: real time      1.8781

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1882011E-02  (-0.1952690E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0802076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513

  free energy =  -0.180010959013E+04  energy without entropy=  -0.180010959003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.4232: real time      1.4333
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0447: real time      2.0585

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5040085E-03  (-0.5011682E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0802499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411  0.6411

  free energy =  -0.180011009414E+04  energy without entropy=  -0.180011009403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.0111: real time      1.0185
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5720: real time      1.5830

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3787107E-04  (-0.5248182E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0802499 magnetization 

  free energy =  -0.180011013201E+04  energy without entropy=  -0.180011013190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6762: real time      0.6801
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11013201 eV

  energy  without entropy=    -1800.11013190  energy(sigma->0) =    -1800.11013196
 
 d Force =-0.2275273E-01[-0.730E-01, 0.275E-01]  d Energy =-0.2246809E-01-0.285E-03
 d Force = 0.7152758E+00[ 0.468E+00, 0.963E+00]  d Ewald  = 0.7153185E+00-0.427E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.903701    1.045620
  FORCE total and by dimension   18.110664    3.131925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.110132  see above
  kinetic energy EKIN   =        10.897821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212311 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3496: real time      0.3621
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.18 KBytes
  max/ min on nodes  :       6972.84       4321.22

    ORTHCH:  cpu time      0.3378: real time      0.3399
     LOOP+:  cpu time     11.3253: real time     11.4159


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.0044: real time      4.0288
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1324: real time      4.1578

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2288297E-01  (-0.3186251E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0831943 magnetization 

  free energy =  -0.180008721117E+04  energy without entropy=  -0.180008721108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0621
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3526: real time      0.3547
  RMM-DIIS:  cpu time      1.1920: real time      1.2004
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8168: real time      1.8308

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947966E-02  (-0.2023575E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0833609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861

  free energy =  -0.180008915913E+04  energy without entropy=  -0.180008915904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3535: real time      0.3559
  RMM-DIIS:  cpu time      1.4273: real time      1.4379
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0497: real time      2.0639

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5117833E-03  (-0.5042030E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0835302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817  0.6817

  free energy =  -0.180008967092E+04  energy without entropy=  -0.180008967083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4185: real time      0.4210
  RMM-DIIS:  cpu time      1.0154: real time      1.0225
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6568

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4454232E-04  (-0.5726228E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0835302 magnetization 

  free energy =  -0.180008971546E+04  energy without entropy=  -0.180008971537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0582
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6825
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08971546 eV

  energy  without entropy=    -1800.08971537  energy(sigma->0) =    -1800.08971541
 
 d Force =-0.2069417E-01[-0.700E-01, 0.286E-01]  d Energy =-0.2041655E-01-0.278E-03
 d Force = 0.9048821E+00[ 0.662E+00, 0.115E+01]  d Ewald  = 0.9049715E+00-0.895E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.089512    1.051185
  FORCE total and by dimension   18.207058    3.059850
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.089715  see above
  kinetic energy EKIN   =        10.877447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212269 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.591
 mean temperature <T/S>/<1/S>  :   282.591

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3492: real time      0.3679
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135946.45 KBytes
  max/ min on nodes  :       6973.69       4321.15

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.3640: real time     11.4601


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8012: real time      3.8260
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9360: real time      3.9617

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1588766E-01  (-0.3129477E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0869819 magnetization 

  free energy =  -0.180007378326E+04  energy without entropy=  -0.180007378317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      1.1974: real time      1.2063
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1684917E-02  (-0.1756406E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0865861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.180007546817E+04  energy without entropy=  -0.180007546809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.4428: real time      1.4528
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0605: real time      2.0742

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3946664E-03  (-0.3920990E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0863639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822  0.6822

  free energy =  -0.180007586284E+04  energy without entropy=  -0.180007586276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3671: real time      0.3692
  RMM-DIIS:  cpu time      1.0351: real time      1.0423
    ORTHCH:  cpu time      0.1532: real time      0.1539
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6383

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3131450E-04  (-0.4824423E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0863639 magnetization 

  free energy =  -0.180007589415E+04  energy without entropy=  -0.180007589407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6777: real time      0.6816
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07589415 eV

  energy  without entropy=    -1800.07589407  energy(sigma->0) =    -1800.07589411
 
 d Force =-0.1408655E-01[-0.623E-01, 0.342E-01]  d Energy =-0.1382130E-01-0.265E-03
 d Force = 0.1103611E+01[ 0.864E+00, 0.134E+01]  d Ewald  = 0.1103741E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0890


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.298777    1.056670
  FORCE total and by dimension   18.302067    3.156707
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.075894  see above
  kinetic energy EKIN   =        10.863669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212225 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3298: real time      0.3831
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135943.48 KBytes
  max/ min on nodes  :       6974.54       4321.55

    ORTHCH:  cpu time      0.3855: real time      0.3876
     LOOP+:  cpu time     11.2041: real time     11.3435


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7277: real time      3.7515
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8585: real time      3.8834

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.4975082E-02  (-0.2915187E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0892576 magnetization 

  free energy =  -0.180007088776E+04  energy without entropy=  -0.180007088767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.1918: real time      1.2009
    ORTHCH:  cpu time      0.1399: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8115: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627502E-02  (-0.1681281E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0892641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5524
  0.5524

  free energy =  -0.180007251526E+04  energy without entropy=  -0.180007251517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      1.4168: real time      1.4268
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0363: real time      2.0501

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3796658E-03  (-0.3776386E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0894068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850  0.6850

  free energy =  -0.180007289493E+04  energy without entropy=  -0.180007289484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3514: real time      0.3535
  RMM-DIIS:  cpu time      1.0328: real time      1.0398
    ORTHCH:  cpu time      0.1586: real time      0.1593
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.6176: real time      1.6280

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3234817E-04  (-0.4863353E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0894068 magnetization 

  free energy =  -0.180007292727E+04  energy without entropy=  -0.180007292718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7020: real time      0.7064
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07292727 eV

  energy  without entropy=    -1800.07292718  energy(sigma->0) =    -1800.07292723
 
 d Force =-0.3235353E-02[-0.508E-01, 0.443E-01]  d Energy =-0.2966881E-02-0.268E-03
 d Force = 0.1306112E+01[ 0.107E+01, 0.154E+01]  d Ewald  = 0.1306284E+01-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.530685    1.061527
  FORCE total and by dimension   18.386187    3.560456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.072927  see above
  kinetic energy EKIN   =        10.860706
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212222 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3298: real time      0.3960
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135946.47 KBytes
  max/ min on nodes  :       6974.87       4321.62

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.0481: real time     11.2006


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8305: real time      3.8592
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9609: real time      3.9906

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9156669E-02  (-0.2517345E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0919960 magnetization 

  free energy =  -0.180008205159E+04  energy without entropy=  -0.180008205149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0992: real time      0.0999
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4187: real time      0.4210
  RMM-DIIS:  cpu time      1.1913: real time      1.1996
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9194: real time      1.9317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1762570E-02  (-0.1831655E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0919063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5114
  0.5114

  free energy =  -0.180008381416E+04  energy without entropy=  -0.180008381406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3447: real time      0.3470
  RMM-DIIS:  cpu time      1.4290: real time      1.4392
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0436: real time      2.0575

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4768184E-03  (-0.4768767E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0918705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.180008429098E+04  energy without entropy=  -0.180008429087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      0.9901: real time      0.9971
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5496: real time      1.5600

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2473818E-04  (-0.4911166E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0918705 magnetization 

  free energy =  -0.180008431572E+04  energy without entropy=  -0.180008431561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0565
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6765: real time      0.6806
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08431572 eV

  energy  without entropy=    -1800.08431561  energy(sigma->0) =    -1800.08431567
 
 d Force = 0.1105759E-01[-0.359E-01, 0.580E-01]  d Energy = 0.1138845E-01-0.331E-03
 d Force = 0.1504874E+01[ 0.127E+01, 0.174E+01]  d Ewald  = 0.1505082E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.762370    1.065103
  FORCE total and by dimension   18.448127    3.934653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.084316  see above
  kinetic energy EKIN   =        10.871968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212347 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3420: real time      0.3603
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135944.05 KBytes
  max/ min on nodes  :       6972.65       4322.03

    ORTHCH:  cpu time      0.3383: real time      0.3401
     LOOP+:  cpu time     11.1804: real time     11.3242


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9286: real time      3.9541
       DOS:  cpu time      0.0141: real time      0.0141
    CHARGE:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0747: real time      4.1011

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2580894E-01  (-0.2780643E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0939842 magnetization 

  free energy =  -0.180011009992E+04  energy without entropy=  -0.180011009977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.3710: real time      0.3733
  RMM-DIIS:  cpu time      1.2232: real time      1.2318
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8643: real time      1.8766

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650935E-02  (-0.1710026E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0943249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4980
  0.4980

  free energy =  -0.180011175085E+04  energy without entropy=  -0.180011175070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3557: real time      0.3579
  RMM-DIIS:  cpu time      1.4597: real time      1.4704
    ORTHCH:  cpu time      0.1468: real time      0.1475
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0589: real time      0.0592
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0944: real time      2.1088

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4073892E-03  (-0.4046959E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0945858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974  0.6974

  free energy =  -0.180011215824E+04  energy without entropy=  -0.180011215809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0806
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      0.9880: real time      0.9954
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5499: real time      1.5813

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2805644E-04  (-0.4751844E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0945858 magnetization 

  free energy =  -0.180011218630E+04  energy without entropy=  -0.180011218615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6822: real time      0.6862
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11218630 eV

  energy  without entropy=    -1800.11218615  energy(sigma->0) =    -1800.11218622
 
 d Force = 0.2753252E-01[-0.195E-01, 0.745E-01]  d Energy = 0.2787058E-01-0.338E-03
 d Force = 0.1690795E+01[ 0.145E+01, 0.193E+01]  d Ewald  = 0.1691032E+01-0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.978481    1.066893
  FORCE total and by dimension   18.479135    4.262672
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.112186  see above
  kinetic energy EKIN   =        10.899617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212570 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3486: real time      0.3609
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.23 KBytes
  max/ min on nodes  :       6974.89       4321.48

    ORTHCH:  cpu time      0.3372: real time      0.3391
     LOOP+:  cpu time     11.3042: real time     11.4512


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8566: real time      3.8813
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9860: real time      4.0117

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4308879E-01  (-0.2535394E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0964967 magnetization 

  free energy =  -0.180015524703E+04  energy without entropy=  -0.180015524679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.2409: real time      1.2528
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8608: real time      1.8764

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1477397E-02  (-0.1540644E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0964750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  0.5761

  free energy =  -0.180015672443E+04  energy without entropy=  -0.180015672418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4134: real time      1.4237
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0338: real time      2.0477

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3512101E-03  (-0.3486065E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0964795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002  0.7002

  free energy =  -0.180015707564E+04  energy without entropy=  -0.180015707539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0785
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3537
  RMM-DIIS:  cpu time      0.9817: real time      0.9884
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5495: real time      1.5745

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2467157E-04  (-0.4202896E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0964795 magnetization 

  free energy =  -0.180015710031E+04  energy without entropy=  -0.180015710007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6761: real time      0.6802
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.15710031 eV

  energy  without entropy=    -1800.15710007  energy(sigma->0) =    -1800.15710019
 
 d Force = 0.4461893E-01[-0.268E-02, 0.919E-01]  d Energy = 0.4491401E-01-0.295E-03
 d Force = 0.1854122E+01[ 0.161E+01, 0.209E+01]  d Ewald  = 0.1854377E+01-0.255E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.152389    1.066441
  FORCE total and by dimension   18.471294    4.523085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.157100  see above
  kinetic energy EKIN   =        10.944246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.212854 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3458: real time      0.3593
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135947.23 KBytes
  max/ min on nodes  :       6976.62       4319.55

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.1441: real time     11.2561


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.9470: real time      3.9715
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0796: real time      4.1050

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5913012E-01  (-0.2459346E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0974887 magnetization 

  free energy =  -0.180021620576E+04  energy without entropy=  -0.180021620533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3522
  RMM-DIIS:  cpu time      1.1894: real time      1.1986
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8235

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1429574E-02  (-0.1483726E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0980599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  0.6879

  free energy =  -0.180021763533E+04  energy without entropy=  -0.180021763488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.4169: real time      1.4270
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0513

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3353928E-03  (-0.3317351E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0984952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926  0.6926

  free energy =  -0.180021797073E+04  energy without entropy=  -0.180021797028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      0.9665: real time      0.9736
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5295: real time      1.5398

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.3005053E-04  (-0.3924010E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0984952 magnetization 

  free energy =  -0.180021800078E+04  energy without entropy=  -0.180021800034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0565
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.6789: real time      0.6830
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21800078 eV

  energy  without entropy=    -1800.21800034  energy(sigma->0) =    -1800.21800056
 
 d Force = 0.6063258E-01[ 0.125E-01, 0.109E+00]  d Energy = 0.6090047E-01-0.268E-03
 d Force = 0.1985259E+01[ 0.174E+01, 0.223E+01]  d Ewald  = 0.1985524E+01-0.265E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.262050    1.063904
  FORCE total and by dimension   18.427356    4.698468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.218001  see above
  kinetic energy EKIN   =        11.004792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.213209 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3283: real time      0.3840
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135944.38 KBytes
  max/ min on nodes  :       6976.40       4319.75

    ORTHCH:  cpu time      0.3707: real time      0.3728
     LOOP+:  cpu time     11.1898: real time     11.3201


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.1081: real time      4.1374
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2357: real time      4.2659

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7187005E-01  (-0.2277594E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0992671 magnetization 

  free energy =  -0.180028984077E+04  energy without entropy=  -0.180028983992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0897
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      1.1957: real time      1.2041
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8463: real time      1.8583

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1745530E-02  (-0.1807660E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0996204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.7251

  free energy =  -0.180029158630E+04  energy without entropy=  -0.180029158542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3519: real time      0.3542
  RMM-DIIS:  cpu time      1.4208: real time      1.4449
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0428: real time      2.0707

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4652018E-03  (-0.4642028E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0998561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403  0.6403

  free energy =  -0.180029205151E+04  energy without entropy=  -0.180029205063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3543: real time      0.3564
  RMM-DIIS:  cpu time      0.9617: real time      0.9685
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5286: real time      1.5388

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.3671306E-04  (-0.4529688E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0998561 magnetization 

  free energy =  -0.180029208822E+04  energy without entropy=  -0.180029208735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0595: real time      0.0598
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6837
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29208822 eV

  energy  without entropy=    -1800.29208735  energy(sigma->0) =    -1800.29208779
 
 d Force = 0.7382824E-01[ 0.244E-01, 0.123E+00]  d Energy = 0.7408744E-01-0.259E-03
 d Force = 0.2076062E+01[ 0.183E+01, 0.233E+01]  d Ewald  = 0.2076319E+01-0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.289275    1.059404
  FORCE total and by dimension   18.349408    4.777015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.292088  see above
  kinetic energy EKIN   =        11.078452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.213637 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3471: real time      0.3605
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135934.39 KBytes
  max/ min on nodes  :       6977.21       4322.43

    ORTHCH:  cpu time      0.3373: real time      0.3392
     LOOP+:  cpu time     11.3724: real time     11.5010


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0433: real time      4.0727
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1767: real time      4.2070

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8135203E-01  (-0.3141611E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1003822 magnetization 

  free energy =  -0.180037340354E+04  energy without entropy=  -0.180037340170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0627
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3493: real time      0.3513
  RMM-DIIS:  cpu time      1.2283: real time      1.2369
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8497: real time      1.8645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627798E-02  (-0.1678887E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1011079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.180037503134E+04  energy without entropy=  -0.180037502942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3527: real time      0.3551
  RMM-DIIS:  cpu time      1.4560: real time      1.4663
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0785: real time      2.0926

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3652946E-03  (-0.3629833E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1015267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152  0.6152

  free energy =  -0.180037539663E+04  energy without entropy=  -0.180037539475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0794
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      0.9942: real time      1.0014
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5717: real time      1.5824

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3538789E-04  (-0.4503071E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1015267 magnetization 

  free energy =  -0.180037543202E+04  energy without entropy=  -0.180037543016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6683: real time      0.6834
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37543202 eV

  energy  without entropy=    -1800.37543016  energy(sigma->0) =    -1800.37543109
 
 d Force = 0.8303420E-01[ 0.322E-01, 0.134E+00]  d Energy = 0.8334380E-01-0.310E-03
 d Force = 0.2120738E+01[ 0.186E+01, 0.238E+01]  d Ewald  = 0.2120972E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.230169    1.053890
  FORCE total and by dimension   18.253918    4.758131
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.375432  see above
  kinetic energy EKIN   =        11.161272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.214160 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3447: real time      0.3590
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135943.04 KBytes
  max/ min on nodes  :       6977.72       4322.25

    ORTHCH:  cpu time      0.3421: real time      0.3441
     LOOP+:  cpu time     11.3854: real time     11.4926


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7721: real time      3.7963
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9061: real time      3.9312

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8595886E-01  (-0.2706405E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1018352 magnetization 

  free energy =  -0.180046135550E+04  energy without entropy=  -0.180046135144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.1896: real time      1.2009
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8282

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591865E-02  (-0.1653030E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1022260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5251
  0.5251

  free energy =  -0.180046294736E+04  energy without entropy=  -0.180046294323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3526: real time      0.3547
  RMM-DIIS:  cpu time      1.4375: real time      1.4479
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0594: real time      2.0734

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3557633E-03  (-0.3558182E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1024325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6747
  0.6747  0.6747

  free energy =  -0.180046330312E+04  energy without entropy=  -0.180046329904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3442: real time      0.3464
  RMM-DIIS:  cpu time      1.0190: real time      1.0261
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5749: real time      1.5854

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2839707E-04  (-0.4820944E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1024325 magnetization 

  free energy =  -0.180046333152E+04  energy without entropy=  -0.180046332750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0567
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6965: real time      0.7100
    FORCOR:  cpu time      0.1191: real time      0.1194
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46333152 eV

  energy  without entropy=    -1800.46332750  energy(sigma->0) =    -1800.46332951
 
 d Force = 0.8761364E-01[ 0.353E-01, 0.140E+00]  d Energy = 0.8789950E-01-0.286E-03
 d Force = 0.2116866E+01[ 0.185E+01, 0.238E+01]  d Ewald  = 0.2117063E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0903: 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     5.079884    1.048055
  FORCE total and by dimension   18.152844    4.640864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.463332  see above
  kinetic energy EKIN   =        11.248664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.214667 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3733: real time      0.3841
    FEWALD:  cpu time      0.0145: real time      0.0146

 real space projection operators:
  total allocation   :     135947.53 KBytes
  max/ min on nodes  :       6979.91       4323.03

    ORTHCH:  cpu time      0.3443: real time      0.3464
     LOOP+:  cpu time     11.1573: real time     11.2541


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9360: real time      3.9612
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0709: real time      4.0970

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8572632E-01  (-0.2217566E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1019140 magnetization 

  free energy =  -0.180054902944E+04  energy without entropy=  -0.180054902072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3526: real time      0.3549
  RMM-DIIS:  cpu time      1.1918: real time      1.2012
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8164: real time      1.8295

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1740011E-02  (-0.1807938E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1030752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4721
  0.4721

  free energy =  -0.180055076945E+04  energy without entropy=  -0.180055076019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      1.4234: real time      1.4336
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0416: real time      2.0555

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4600683E-03  (-0.4638223E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1039088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873  0.6873

  free energy =  -0.180055122952E+04  energy without entropy=  -0.180055122040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4024: real time      0.4047
  RMM-DIIS:  cpu time      0.9901: real time      1.0072
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.6035: real time      1.6241

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2117643E-04  (-0.4759257E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1039088 magnetization 

  free energy =  -0.180055125070E+04  energy without entropy=  -0.180055124191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6829: real time      0.6868
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.55125070 eV

  energy  without entropy=    -1800.55124191  energy(sigma->0) =    -1800.55124631
 
 d Force = 0.8766130E-01[ 0.341E-01, 0.141E+00]  d Energy = 0.8791918E-01-0.258E-03
 d Force = 0.2065667E+01[ 0.179E+01, 0.234E+01]  d Ewald  = 0.2065812E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.847148    1.043214
  FORCE total and by dimension   18.069000    4.434263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.551251  see above
  kinetic energy EKIN   =        11.336147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215104 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   285.310
 mean temperature <T/S>/<1/S>  :   285.310

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3502: real time      0.3670
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135955.05 KBytes
  max/ min on nodes  :       6982.30       4323.68

    ORTHCH:  cpu time      0.3394: real time      0.3415
     LOOP+:  cpu time     11.2592: real time     11.3619


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9333: real time      3.9587
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0640: real time      4.0903

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8238666E-01  (-0.3162269E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1040117 magnetization 

  free energy =  -0.180063361618E+04  energy without entropy=  -0.180063359752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.1955: real time      1.2046
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8161: real time      1.8289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1733054E-02  (-0.1801345E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1042751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4844
  0.4844

  free energy =  -0.180063534923E+04  energy without entropy=  -0.180063533009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.4080: real time      1.4182
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0305: real time      2.0443

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3967558E-03  (-0.4014808E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1044626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169  0.7169

  free energy =  -0.180063574599E+04  energy without entropy=  -0.180063572712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3462: real time      0.3482
  RMM-DIIS:  cpu time      1.0131: real time      1.0232
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5698: real time      1.5831

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1894899E-04  (-0.5099218E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1044626 magnetization 

  free energy =  -0.180063576494E+04  energy without entropy=  -0.180063574656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6759: real time      0.6802
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.63576494 eV

  energy  without entropy=    -1800.63574656  energy(sigma->0) =    -1800.63575575
 
 d Force = 0.8432797E-01[ 0.300E-01, 0.139E+00]  d Energy = 0.8451424E-01-0.186E-03
 d Force = 0.1971867E+01[ 0.170E+01, 0.225E+01]  d Ewald  = 0.1971950E+01-0.833E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.788759    1.040098
  FORCE total and by dimension   18.015028    4.154486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.635765  see above
  kinetic energy EKIN   =        11.420367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215398 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3319: real time      0.3837
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135958.41 KBytes
  max/ min on nodes  :       6983.55       4324.85

    ORTHCH:  cpu time      0.3351: real time      0.3370
     LOOP+:  cpu time     11.1746: real time     11.3118


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9513: real time      3.9774
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0806: real time      4.1075

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7728010E-01  (-0.2597957E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1035810 magnetization 

  free energy =  -0.180071302609E+04  energy without entropy=  -0.180071299059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.2313: real time      1.2398
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8505: real time      1.8626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1587455E-02  (-0.1657254E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1047086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5927
  0.5927

  free energy =  -0.180071461354E+04  energy without entropy=  -0.180071457538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.4073: real time      0.4100
  RMM-DIIS:  cpu time      1.4052: real time      1.4154
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0816: real time      2.0960

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3615519E-03  (-0.3636662E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  0.7580  0.7580

  free energy =  -0.180071497509E+04  energy without entropy=  -0.180071493750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0832
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3460: real time      0.3480
  RMM-DIIS:  cpu time      0.9970: real time      1.0041
    ORTHCH:  cpu time      0.1375: real time      0.1428
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5755: real time      1.5905

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2553033E-04  (-0.4648531E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054414 magnetization 

  free energy =  -0.180071500062E+04  energy without entropy=  -0.180071496439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.6815: real time      0.6859
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71500062 eV

  energy  without entropy=    -1800.71496439  energy(sigma->0) =    -1800.71498251
 
 d Force = 0.7907332E-01[ 0.245E-01, 0.134E+00]  d Energy = 0.7923569E-01-0.162E-03
 d Force = 0.1842709E+01[ 0.156E+01, 0.212E+01]  d Ewald  = 0.1842735E+01-0.258E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.153412    1.038671
  FORCE total and by dimension   17.990312    3.829454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.715001  see above
  kinetic energy EKIN   =        11.499408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215593 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.3356: real time      0.3742
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135969.59 KBytes
  max/ min on nodes  :       6983.00       4327.75

    ORTHCH:  cpu time      0.3411: real time      0.3429
     LOOP+:  cpu time     11.3000: real time     11.4191


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7934: real time      3.8181
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9274: real time      3.9530

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7191534E-01  (-0.2053330E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1048406 magnetization 

  free energy =  -0.180078689043E+04  energy without entropy=  -0.180078682597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.4209: real time      0.4233
  RMM-DIIS:  cpu time      1.2125: real time      1.2208
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0580: real time      0.0584
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9065: real time      1.9188

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1533345E-02  (-0.1618482E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  0.7246

  free energy =  -0.180078842378E+04  energy without entropy=  -0.180078835634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3434: real time      0.3456
  RMM-DIIS:  cpu time      1.4254: real time      1.4357
    ORTHCH:  cpu time      0.1645: real time      0.1657
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0649: real time      0.0653
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0746: real time      2.0892

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3704402E-03  (-0.3734807E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1058320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  0.7211  0.7211

  free energy =  -0.180078879422E+04  energy without entropy=  -0.180078872741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3467: real time      0.3491
  RMM-DIIS:  cpu time      0.9794: real time      0.9862
    ORTHCH:  cpu time      0.1362: real time      0.1371
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5374: real time      1.5496

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2780784E-04  (-0.4343446E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1058320 magnetization 

  free energy =  -0.180078882203E+04  energy without entropy=  -0.180078875612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6779: real time      0.6821
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78882203 eV

  energy  without entropy=    -1800.78875612  energy(sigma->0) =    -1800.78878907
 
 d Force = 0.7367309E-01[ 0.195E-01, 0.128E+00]  d Energy = 0.7382140E-01-0.148E-03
 d Force = 0.1686655E+01[ 0.141E+01, 0.197E+01]  d Ewald  = 0.1686634E+01 0.212E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.435676    1.038550
  FORCE total and by dimension   17.988211    3.998988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.788822  see above
  kinetic energy EKIN   =        11.573112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215710 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3983: real time      0.4094
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135979.54 KBytes
  max/ min on nodes  :       6984.94       4330.48

    ORTHCH:  cpu time      0.3365: real time      0.3385
     LOOP+:  cpu time     11.2136: real time     11.3007


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7121: real time      3.7368
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8408: real time      3.8663

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.6765010E-01  (-0.2653233E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1056238 magnetization 

  free energy =  -0.180085644432E+04  energy without entropy=  -0.180085633355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0885
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3470: real time      0.3491
  RMM-DIIS:  cpu time      1.1903: real time      1.1986
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8359: real time      1.8478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608058E-02  (-0.1667432E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1062189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290

  free energy =  -0.180085805237E+04  energy without entropy=  -0.180085793791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.4148: real time      1.4248
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0327: real time      2.0464

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3729765E-03  (-0.3745705E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1065893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572  0.6572

  free energy =  -0.180085842535E+04  energy without entropy=  -0.180085831275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.9992: real time      1.0063
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5592: real time      1.5696

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3701714E-04  (-0.4723180E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1065893 magnetization 

  free energy =  -0.180085846237E+04  energy without entropy=  -0.180085835140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6804: real time      0.6848
    FORCOR:  cpu time      0.1264: real time      0.1268
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.85846237 eV

  energy  without entropy=    -1800.85835140  energy(sigma->0) =    -1800.85840689
 
 d Force = 0.6949100E-01[ 0.159E-01, 0.123E+00]  d Energy = 0.6964034E-01-0.149E-03
 d Force = 0.1512453E+01[ 0.123E+01, 0.179E+01]  d Ewald  = 0.1512407E+01 0.457E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.616737    1.038734
  FORCE total and by dimension   17.991395    4.080217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.858462  see above
  kinetic energy EKIN   =        11.642661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215801 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3439: real time      0.3917
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135975.13 KBytes
  max/ min on nodes  :       6985.46       4332.19

    ORTHCH:  cpu time      0.3384: real time      0.3405
     LOOP+:  cpu time     11.0101: real time     11.1314


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0863: real time      4.1146
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.2176: real time      4.2470

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6515576E-01  (-0.2288773E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1063529 magnetization 

  free energy =  -0.180092358111E+04  energy without entropy=  -0.180092341150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0622
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3425: real time      0.3448
  RMM-DIIS:  cpu time      1.1951: real time      1.2037
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1558231E-02  (-0.1612406E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1065858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.5701

  free energy =  -0.180092513934E+04  energy without entropy=  -0.180092496686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.4116: real time      1.4216
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0295: real time      2.0433

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3679848E-03  (-0.3708781E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1067121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  0.6105  0.6105

  free energy =  -0.180092550733E+04  energy without entropy=  -0.180092533590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      0.9973: real time      1.0053
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5553: real time      1.5668

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2801185E-04  (-0.4415229E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1067121 magnetization 

  free energy =  -0.180092553534E+04  energy without entropy=  -0.180092536512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6749: real time      0.6792
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92553534 eV

  energy  without entropy=    -1800.92536512  energy(sigma->0) =    -1800.92545023
 
 d Force = 0.6692462E-01[ 0.139E-01, 0.120E+00]  d Energy = 0.6707297E-01-0.148E-03
 d Force = 0.1327461E+01[ 0.105E+01, 0.160E+01]  d Ewald  = 0.1327408E+01 0.536E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.681802    1.037974
  FORCE total and by dimension   17.978231    4.058922
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.925535  see above
  kinetic energy EKIN   =        11.709625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.215910 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3291: real time      0.3863
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.21 KBytes
  max/ min on nodes  :       6988.27       4332.43

    ORTHCH:  cpu time      0.3375: real time      0.3396
     LOOP+:  cpu time     11.3042: real time     11.4414


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0020: real time      4.0283
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1297: real time      4.1570

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6412241E-01  (-0.2849911E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1055533 magnetization 

  free energy =  -0.180098962973E+04  energy without entropy=  -0.180098938686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0618
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1950: real time      1.2036
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8158: real time      1.8300

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1544962E-02  (-0.1610014E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1064378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.4966

  free energy =  -0.180099117470E+04  energy without entropy=  -0.180099091912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4715: real time      1.4818
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0899: real time      2.1039

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3492145E-03  (-0.3497348E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1070121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  0.7452  0.7452

  free energy =  -0.180099152391E+04  energy without entropy=  -0.180099127079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3505: real time      0.3529
  RMM-DIIS:  cpu time      0.9924: real time      0.9997
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5542: real time      1.5650

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.1941884E-04  (-0.4536982E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1070121 magnetization 

  free energy =  -0.180099154333E+04  energy without entropy=  -0.180099129656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99154333 eV

  energy  without entropy=    -1800.99129656  energy(sigma->0) =    -1800.99141995
 
 d Force = 0.6580430E-01[ 0.133E-01, 0.118E+00]  d Energy = 0.6600799E-01-0.204E-03
 d Force = 0.1136866E+01[ 0.865E+00, 0.141E+01]  d Ewald  = 0.1136835E+01 0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.626590    1.035283
  FORCE total and by dimension   17.931627    3.935119
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.991543  see above
  kinetic energy EKIN   =        11.775409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.216134 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3324: real time      0.3734
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135963.09 KBytes
  max/ min on nodes  :       6988.86       4332.59

    ORTHCH:  cpu time      0.3400: real time      0.3418
     LOOP+:  cpu time     11.2964: real time     11.4155


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7379: real time      3.7630
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8689: real time      3.8949

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6357464E-01  (-0.2623856E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1058586 magnetization 

  free energy =  -0.180105509855E+04  energy without entropy=  -0.180105476003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.1925: real time      1.2008
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8163: real time      1.8282

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1600254E-02  (-0.1680200E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1064456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5229
  0.5229

  free energy =  -0.180105669881E+04  energy without entropy=  -0.180105635062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3488: real time      0.3514
  RMM-DIIS:  cpu time      1.4447: real time      1.4553
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0634: real time      2.0781

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3988196E-03  (-0.4025589E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1067631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  0.7603  0.7603

  free energy =  -0.180105709763E+04  energy without entropy=  -0.180105675097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3893: real time      0.3915
  RMM-DIIS:  cpu time      0.9915: real time      1.0053
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5931: real time      1.6102

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.1789977E-04  (-0.4962728E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1067631 magnetization 

  free energy =  -0.180105711553E+04  energy without entropy=  -0.180105677267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      0.7240: real time      0.7284
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05711553 eV

  energy  without entropy=    -1801.05677267  energy(sigma->0) =    -1801.05694410
 
 d Force = 0.6538848E-01[ 0.132E-01, 0.118E+00]  d Energy = 0.6557220E-01-0.184E-03
 d Force = 0.9437957E+00[ 0.676E+00, 0.121E+01]  d Ewald  = 0.9437865E+00 0.924E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.452140    1.030053
  FORCE total and by dimension   17.841047    3.710230
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.057116  see above
  kinetic energy EKIN   =        11.840696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.216419 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3344: real time      0.3737
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135957.10 KBytes
  max/ min on nodes  :       6988.17       4335.03

    ORTHCH:  cpu time      0.3320: real time      0.3338
     LOOP+:  cpu time     11.0936: real time     11.2145


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7806: real time      3.8052
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9125: real time      3.9379

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6230069E-01  (-0.2774856E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1052328 magnetization 

  free energy =  -0.180111939831E+04  energy without entropy=  -0.180111893035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      1.1936: real time      1.2020
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8315: real time      1.8435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1678655E-02  (-0.1734506E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1061205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5979
  0.5979

  free energy =  -0.180112107697E+04  energy without entropy=  -0.180112059698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.4620: real time      1.4724
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0810: real time      2.0951

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4165077E-03  (-0.4147766E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1066481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866  0.6866

  free energy =  -0.180112149347E+04  energy without entropy=  -0.180112101810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.0310: real time      1.0448
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5938: real time      1.6109

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3033949E-04  (-0.4728809E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1066481 magnetization 

  free energy =  -0.180112152381E+04  energy without entropy=  -0.180112105454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6810: real time      0.6853
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.12152381 eV

  energy  without entropy=    -1801.12105454  energy(sigma->0) =    -1801.12128917
 
 d Force = 0.6424223E-01[ 0.118E-01, 0.117E+00]  d Energy = 0.6440829E-01-0.166E-03
 d Force = 0.7496288E+00[ 0.485E+00, 0.101E+01]  d Ewald  = 0.7496554E+00-0.266E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.175062    1.022692
  FORCE total and by dimension   17.713536    3.595331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.121524  see above
  kinetic energy EKIN   =        11.904753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.216770 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3334: real time      0.3732
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.59 KBytes
  max/ min on nodes  :       6988.90       4335.88

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.1276: real time     11.2477


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0722
    SETDIJ:  cpu time      0.0167: real time      0.0167
     EDDAV:  cpu time      3.8899: real time      3.9146
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.0547: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0412: real time      4.0670

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5891664E-01  (-0.3009765E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1050314 magnetization 

  free energy =  -0.180118041012E+04  energy without entropy=  -0.180117977762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0656
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.1906: real time      1.1989
    ORTHCH:  cpu time      0.1401: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8276

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1746912E-02  (-0.1815866E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1056381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176

  free energy =  -0.180118215703E+04  energy without entropy=  -0.180118152271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.4168: real time      1.4271
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0360: real time      2.0498

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4073054E-03  (-0.4017866E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1059486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895  0.6895

  free energy =  -0.180118256433E+04  energy without entropy=  -0.180118193295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3450: real time      0.3471
  RMM-DIIS:  cpu time      1.0070: real time      1.0144
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5888: real time      1.5996

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3518381E-04  (-0.4825641E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1059486 magnetization 

  free energy =  -0.180118259952E+04  energy without entropy=  -0.180118197019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6781: real time      0.6822
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.18259952 eV

  energy  without entropy=    -1801.18197019  energy(sigma->0) =    -1801.18228485
 
 d Force = 0.6083880E-01[ 0.789E-02, 0.114E+00]  d Energy = 0.6107570E-01-0.237E-03
 d Force = 0.5545035E+00[ 0.293E+00, 0.816E+00]  d Ewald  = 0.5545683E+00-0.648E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.816389    1.013650
  FORCE total and by dimension   17.556941    3.479561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.182600  see above
  kinetic energy EKIN   =        11.965341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.217258 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3479: real time      0.3599
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135965.55 KBytes
  max/ min on nodes  :       6992.27       4336.46

    ORTHCH:  cpu time      0.3406: real time      0.3425
     LOOP+:  cpu time     11.1979: real time     11.2871


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9632: real time      3.9883
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0923: real time      4.1184

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5211931E-01  (-0.2473417E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1038133 magnetization 

  free energy =  -0.180123468364E+04  energy without entropy=  -0.180123383290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3872: real time      0.3900
  RMM-DIIS:  cpu time      1.1974: real time      1.2081
    ORTHCH:  cpu time      0.1712: real time      0.1719
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0796: real time      0.0799
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9121: real time      1.9273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691657E-02  (-0.1765760E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1050807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151

  free energy =  -0.180123637530E+04  energy without entropy=  -0.180123550573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3827: real time      0.3850
  RMM-DIIS:  cpu time      1.4382: real time      1.4488
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0925: real time      2.1068

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4141070E-03  (-0.4105624E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1056860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951  0.5951

  free energy =  -0.180123678941E+04  energy without entropy=  -0.180123593232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0863
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      0.9971: real time      1.0044
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5582: real time      1.5936

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.4018705E-04  (-0.4970236E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1056860 magnetization 

  free energy =  -0.180123682959E+04  energy without entropy=  -0.180123597784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6821: real time      0.6861
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.23682959 eV

  energy  without entropy=    -1801.23597784  energy(sigma->0) =    -1801.23640372
 
 d Force = 0.5408386E-01[ 0.328E-03, 0.108E+00]  d Energy = 0.5423008E-01-0.146E-03
 d Force = 0.3584709E+00[ 0.998E-01, 0.617E+00]  d Ewald  = 0.3585670E+00-0.961E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.409691    1.004285
  FORCE total and by dimension   17.394733    3.331907
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.236830  see above
  kinetic energy EKIN   =        12.019143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.217687 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.632
 mean temperature <T/S>/<1/S>  :   303.632

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3505: real time      0.3682
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135971.19 KBytes
  max/ min on nodes  :       6993.67       4336.59

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.3811: real time     11.5015


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.8883: real time      3.9133
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0189: real time      4.0448

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4149258E-01  (-0.2826048E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1043720 magnetization 

  free energy =  -0.180127828199E+04  energy without entropy=  -0.180127711822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3854: real time      0.4017
  RMM-DIIS:  cpu time      1.1939: real time      1.2043
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8497: real time      1.8779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668784E-02  (-0.1736129E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1046244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791

  free energy =  -0.180127995077E+04  energy without entropy=  -0.180127881199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.4227: real time      1.4330
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0414: real time      2.0554

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3878690E-03  (-0.3894922E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1047500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095  0.6095

  free energy =  -0.180128033864E+04  energy without entropy=  -0.180127919933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0806
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3538: real time      0.3559
  RMM-DIIS:  cpu time      0.9894: real time      0.9966
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5564: real time      1.5863

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2755836E-04  (-0.4633304E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1047500 magnetization 

  free energy =  -0.180128036620E+04  energy without entropy=  -0.180127922839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7635: real time      0.7688
    FORCOR:  cpu time      0.1397: real time      0.1401
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.28036620 eV

  energy  without entropy=    -1801.27922839  energy(sigma->0) =    -1801.27979729
 
 d Force = 0.4331459E-01[-0.114E-01, 0.980E-01]  d Energy = 0.4353660E-01-0.222E-03
 d Force = 0.1620735E+00[-0.938E-01, 0.418E+00]  d Ewald  = 0.1621820E+00-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.976705    0.995482
  FORCE total and by dimension   17.242246    3.154660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.280366  see above
  kinetic energy EKIN   =        12.062177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218189 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.3478: real time      0.3593
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135964.78 KBytes
  max/ min on nodes  :       6993.18       4339.51

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.3078: real time     11.4305


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7779: real time      3.8024
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9119: real time      3.9373

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2667133E-01  (-0.3084436E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1026345 magnetization 

  free energy =  -0.180130700997E+04  energy without entropy=  -0.180130547403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.1957: real time      1.2043
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0584: real time      0.0586
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8159: real time      1.8282

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714346E-02  (-0.1818770E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1039824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.180130872431E+04  energy without entropy=  -0.180130714826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.4167: real time      1.4275
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0369: real time      2.0514

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3935361E-03  (-0.3939775E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1046109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  0.7843  0.7843

  free energy =  -0.180130911785E+04  energy without entropy=  -0.180130756461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      0.9867: real time      0.9945
    ORTHCH:  cpu time      0.1414: real time      0.1460
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5509: real time      1.5660

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2085522E-04  (-0.5311227E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1046109 magnetization 

  free energy =  -0.180130913870E+04  energy without entropy=  -0.180130759765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0391: real time      0.0391
    FORNL :  cpu time      0.7189: real time      0.7232
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.30913870 eV

  energy  without entropy=    -1801.30759765  energy(sigma->0) =    -1801.30836817
 
 d Force = 0.2854680E-01[-0.270E-01, 0.841E-01]  d Energy = 0.2877251E-01-0.226E-03
 d Force =-0.3323611E-01[-0.286E+00, 0.220E+00]  d Ewald  =-0.3311833E-01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0906


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.548154    0.988618
  FORCE total and by dimension   17.123374    2.961783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.309139  see above
  kinetic energy EKIN   =        12.090481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218658 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3365: real time      0.3702
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135962.67 KBytes
  max/ min on nodes  :       6992.38       4339.15

    ORTHCH:  cpu time      0.3405: real time      0.3424
     LOOP+:  cpu time     11.0640: real time     11.1893


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0448: real time      4.0731
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1731: real time      4.2024

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8297685E-02  (-0.2592099E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1037295 magnetization 

  free energy =  -0.180131741553E+04  energy without entropy=  -0.180131530858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3459: real time      0.3481
  RMM-DIIS:  cpu time      1.1973: real time      1.2057
    ORTHCH:  cpu time      1.1699: real time      1.1764
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8435: real time      2.8612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1885773E-02  (-0.1987255E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1038283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574

  free energy =  -0.180131930131E+04  energy without entropy=  -0.180131727025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3476: real time      0.3496
  RMM-DIIS:  cpu time      1.4179: real time      1.4281
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0365: real time      2.0504

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4761769E-03  (-0.4780940E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1039471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7256
  0.7256  0.7256

  free energy =  -0.180131977748E+04  energy without entropy=  -0.180131773245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0938
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3418: real time      0.3440
  RMM-DIIS:  cpu time      1.0014: real time      1.0088
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.5997

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2124780E-04  (-0.5482827E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1039471 magnetization 

  free energy =  -0.180131979873E+04  energy without entropy=  -0.180131775998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7232: real time      0.7275
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.31979873 eV

  energy  without entropy=    -1801.31775998  energy(sigma->0) =    -1801.31877935
 
 d Force = 0.1050120E-01[-0.455E-01, 0.665E-01]  d Energy = 0.1066003E-01-0.159E-03
 d Force =-0.2252672E+00[-0.475E+00, 0.243E-01]  d Ewald  =-0.2251602E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1019: 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     3.144276    0.984670
  FORCE total and by dimension   17.054978    2.761154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.319799  see above
  kinetic energy EKIN   =        12.100810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218988 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3288: real time      2.3151
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135946.48 KBytes
  max/ min on nodes  :       6989.75       4339.67

    ORTHCH:  cpu time      0.3382: real time      0.3401
     LOOP+:  cpu time     12.4094: real time     14.4874


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9690: real time      3.9941
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0996: real time      4.1255

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1205484E-01  (-0.3668107E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1029147 magnetization 

  free energy =  -0.180130772264E+04  energy without entropy=  -0.180130505355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.1899: real time      1.2011
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8081: real time      1.8229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1981684E-02  (-0.2043542E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1039801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5814
  0.5814

  free energy =  -0.180130970433E+04  energy without entropy=  -0.180130690532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0850
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3406: real time      0.3428
  RMM-DIIS:  cpu time      1.4185: real time      1.4289
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0350: real time      2.0676

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4719549E-03  (-0.4669672E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1042564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756  0.6756

  free energy =  -0.180131017628E+04  energy without entropy=  -0.180130745324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3463: real time      0.3486
  RMM-DIIS:  cpu time      0.9977: real time      1.0047
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5550: real time      1.5655

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3564011E-04  (-0.5596990E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.1042564 magnetization 

  free energy =  -0.180131021192E+04  energy without entropy=  -0.180130747963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0553
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6790: real time      0.6830
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.31021192 eV

  energy  without entropy=    -1801.30747963  energy(sigma->0) =    -1801.30884577
 
 d Force =-0.9708300E-02[-0.660E-01, 0.466E-01]  d Energy =-0.9586809E-02-0.121E-03
 d Force =-0.4104931E+00[-0.656E+00,-0.165E+00]  d Ewald  =-0.4103990E+00-0.941E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.778527    0.984126
  FORCE total and by dimension   17.045564    2.765385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.310212  see above
  kinetic energy EKIN   =        12.091021
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219191 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3463: real time      0.3574
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135952.61 KBytes
  max/ min on nodes  :       6991.76       4339.27

    ORTHCH:  cpu time      0.3409: real time      0.3428
     LOOP+:  cpu time     11.2472: real time     11.3528


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8029: real time      3.8283
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9342: real time      3.9604

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3273701E-01  (-0.4370560E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1044392 magnetization 

  free energy =  -0.180127743927E+04  energy without entropy=  -0.180127382355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3962: real time      0.3986
  RMM-DIIS:  cpu time      1.1950: real time      1.2032
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.1000: real time      0.1011
    MIXING:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.9101: real time      1.9231

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037635E-02  (-0.2135097E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1038394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.180127947690E+04  energy without entropy=  -0.180127613557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0637
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3710: real time      0.3733
  RMM-DIIS:  cpu time      1.4660: real time      1.4765
    ORTHCH:  cpu time      0.1341: real time      0.1348
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.0581: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1116: real time      2.1259

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4487737E-03  (-0.4430412E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1040984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509  0.6509

  free energy =  -0.180127992568E+04  energy without entropy=  -0.180127643941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.0114: real time      1.0188
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5737: real time      1.5847

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4313112E-04  (-0.5886821E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1040984 magnetization 

  free energy =  -0.180127996881E+04  energy without entropy=  -0.180127655606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6776: real time      0.6817
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.27996881 eV

  energy  without entropy=    -1801.27655606  energy(sigma->0) =    -1801.27826244
 
 d Force =-0.3038178E-01[-0.862E-01, 0.255E-01]  d Energy =-0.3024311E-01-0.139E-03
 d Force =-0.5850737E+00[-0.826E+00,-0.344E+00]  d Ewald  =-0.5850103E+00-0.635E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.963014    0.987247
  FORCE total and by dimension   17.099624    2.961047
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.279969  see above
  kinetic energy EKIN   =        12.060660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219309 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3471: real time      0.3583
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135958.30 KBytes
  max/ min on nodes  :       6994.05       4340.69

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.2530: real time     11.3597


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8806: real time      3.9054
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0103: real time      4.0361

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5221495E-01  (-0.2936159E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1034993 magnetization 

  free energy =  -0.180122771072E+04  energy without entropy=  -0.180122344924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0262: real time      0.0263
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.2045: real time      1.2185
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8384: real time      1.8563

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1958576E-02  (-0.2031798E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1049717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.180122966930E+04  energy without entropy=  -0.180122506905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      1.4332: real time      1.4436
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0496: real time      2.0638

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5229341E-03  (-0.5205086E-03)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1046736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4944
  0.4944  0.4944

  free energy =  -0.180123019223E+04  energy without entropy=  -0.180122589178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      0.9908: real time      0.9982
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5512: real time      1.5620

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4265433E-04  (-0.5196714E-04)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1046736 magnetization 

  free energy =  -0.180123023489E+04  energy without entropy=  -0.180122583921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0551
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.7127: real time      0.7167
    FORCOR:  cpu time      0.1139: real time      0.1143
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.23023489 eV

  energy  without entropy=    -1801.22583921  energy(sigma->0) =    -1801.22803705
 
 d Force =-0.4986025E-01[-0.105E+00, 0.541E-02]  d Energy =-0.4973392E-01-0.126E-03
 d Force =-0.7450587E+00[-0.980E+00,-0.510E+00]  d Ewald  =-0.7450208E+00-0.380E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.148554    0.993717
  FORCE total and by dimension   17.211686    3.148258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.230235  see above
  kinetic energy EKIN   =        12.010918
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219317 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3464: real time      0.3574
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.38 KBytes
  max/ min on nodes  :       6993.10       4343.58

    ORTHCH:  cpu time      0.3424: real time      0.3443
     LOOP+:  cpu time     11.2380: real time     11.3320


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7983: real time      3.8234
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9286: real time      3.9546

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6903559E-01  (-0.3662863E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1060952 magnetization 

  free energy =  -0.180116115664E+04  energy without entropy=  -0.180115579991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.1904: real time      1.1993
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8232

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2079680E-02  (-0.2191277E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1052393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.180116323633E+04  energy without entropy=  -0.180115799924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.4215: real time      1.4326
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0421: real time      2.0567

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5104364E-03  (-0.5078102E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1050982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680  0.6680

  free energy =  -0.180116374676E+04  energy without entropy=  -0.180115840600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3424: real time      0.3444
  RMM-DIIS:  cpu time      1.0212: real time      1.0288
    ORTHCH:  cpu time      0.1410: real time      0.1421
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5766: real time      1.5878

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3472257E-04  (-0.6134446E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1050982 magnetization 

  free energy =  -0.180116378148E+04  energy without entropy=  -0.180115856428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0583
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7281: real time      0.7323
    FORCOR:  cpu time      0.1274: real time      0.1279
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.16378148 eV

  energy  without entropy=    -1801.15856428  energy(sigma->0) =    -1801.16117288
 
 d Force =-0.6654385E-01[-0.121E+00,-0.125E-01]  d Energy =-0.6645340E-01-0.904E-04
 d Force =-0.8864434E+00[-0.112E+01,-0.658E+00]  d Ewald  =-0.8864338E+00-0.964E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.327891    1.002993
  FORCE total and by dimension   17.372354    3.324860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.163781  see above
  kinetic energy EKIN   =        11.944581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219201 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3298: real time      0.3802
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135963.98 KBytes
  max/ min on nodes  :       6995.55       4344.82

    ORTHCH:  cpu time      0.3342: real time      0.3361
     LOOP+:  cpu time     11.1306: real time     11.2568


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      4.1542: real time      4.1850
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.2862: real time      4.3179

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8094703E-01  (-0.3387410E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1057442 magnetization 

  free energy =  -0.180108279973E+04  energy without entropy=  -0.180107639333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3505: real time      0.3526
  RMM-DIIS:  cpu time      1.1935: real time      1.2019
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1796980E-02  (-0.1928829E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1066390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.180108459671E+04  energy without entropy=  -0.180107799733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.4092: real time      1.4193
    ORTHCH:  cpu time      0.1352: real time      0.1358
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0285: real time      2.0423

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4433644E-03  (-0.4410115E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1060648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997  0.6997

  free energy =  -0.180108504008E+04  energy without entropy=  -0.180107875208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.0134: real time      1.0210
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5759: real time      1.5868

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3091071E-04  (-0.5522748E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1060648 magnetization 

  free energy =  -0.180108507099E+04  energy without entropy=  -0.180107846549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0553
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6806: real time      0.6847
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08507099 eV

  energy  without entropy=    -1801.07846549  energy(sigma->0) =    -1801.08176824
 
 d Force =-0.7880224E-01[-0.131E+00,-0.263E-01]  d Energy =-0.7871050E-01-0.917E-04
 d Force =-0.1006510E+01[-0.123E+01,-0.784E+00]  d Ewald  =-0.1006526E+01 0.156E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     3.489724    1.014079
  FORCE total and by dimension   17.564363    3.481120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.085071  see above
  kinetic energy EKIN   =        11.866048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219023 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3639: real time      0.3973
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135951.47 KBytes
  max/ min on nodes  :       6997.01       4345.76

    ORTHCH:  cpu time      0.3535: real time      0.3554
     LOOP+:  cpu time     11.4780: real time     11.6145


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8588: real time      3.8839
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9911: real time      4.0171

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8775422E-01  (-0.2978053E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1089018 magnetization 

  free energy =  -0.180099728586E+04  energy without entropy=  -0.180098946342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      1.1902: real time      1.1988
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8225

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1786512E-02  (-0.1879028E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1065048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032

  free energy =  -0.180099907237E+04  energy without entropy=  -0.180099194165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3984: real time      0.4006
  RMM-DIIS:  cpu time      1.4274: real time      1.4377
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0968: real time      2.1109

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4027531E-03  (-0.4076014E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1077973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4593
  0.4593  0.4593

  free energy =  -0.180099947512E+04  energy without entropy=  -0.180099157986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3439: real time      0.3460
  RMM-DIIS:  cpu time      1.0166: real time      1.0284
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5712: real time      1.5863

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3907741E-04  (-0.5335309E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1077973 magnetization 

  free energy =  -0.180099951420E+04  energy without entropy=  -0.180099205460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6759: real time      0.6800
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99951420 eV

  energy  without entropy=    -1800.99205460  energy(sigma->0) =    -1800.99578440
 
 d Force =-0.8568196E-01[-0.136E+00,-0.349E-01]  d Energy =-0.8555679E-01-0.125E-03
 d Force =-0.1103052E+01[-0.132E+01,-0.888E+00]  d Ewald  =-0.1103089E+01 0.377E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.634050    1.026113
  FORCE total and by dimension   17.772803    3.618046
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.999514  see above
  kinetic energy EKIN   =        11.780675
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218839 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3469: real time      0.3582
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.16 KBytes
  max/ min on nodes  :       6997.01       4346.82

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.1902: real time     11.2818


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7720: real time      3.7963
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9032: real time      3.9283

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8870604E-01  (-0.2707793E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1084737 magnetization 

  free energy =  -0.180091076908E+04  energy without entropy=  -0.180090175411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0878
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.1932: real time      1.2011
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0837: real time      0.0841
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8636: real time      1.8752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1827779E-02  (-0.1933843E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1104191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.180091259686E+04  energy without entropy=  -0.180090289564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3723: real time      0.3746
  RMM-DIIS:  cpu time      1.4391: real time      1.4495
    ORTHCH:  cpu time      0.1704: real time      0.1711
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0699: real time      0.0702
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1490: real time      2.1633

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4568401E-03  (-0.4600120E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1079578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  0.4403  0.4403

  free energy =  -0.180091305370E+04  energy without entropy=  -0.180090439041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0685
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.0320: real time      1.0453
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6042: real time      1.6208

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3454361E-04  (-0.5289893E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1079578 magnetization 

  free energy =  -0.180091308825E+04  energy without entropy=  -0.180090381607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1153: real time      0.1157
    FORLOC:  cpu time      0.0417: real time      0.0418
    FORNL :  cpu time      0.6808: real time      0.6848
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91308825 eV

  energy  without entropy=    -1800.90381607  energy(sigma->0) =    -1800.90845216
 
 d Force =-0.8657822E-01[-0.136E+00,-0.376E-01]  d Energy =-0.8642595E-01-0.152E-03
 d Force =-0.1176164E+01[-0.139E+01,-0.967E+00]  d Ewald  =-0.1176220E+01 0.557E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.748265    1.037722
  FORCE total and by dimension   17.973866    3.724349
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.913088  see above
  kinetic energy EKIN   =        11.694410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218678 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   309.715
 mean temperature <T/S>/<1/S>  :   309.715

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3450: real time      0.3981
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135940.70 KBytes
  max/ min on nodes  :       6997.53       4346.34

    ORTHCH:  cpu time      0.3386: real time      0.3407
     LOOP+:  cpu time     11.2995: real time     11.4320


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7368: real time      3.7617
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0556: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8675: real time      3.8933

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8356294E-01  (-0.3812552E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1131498 magnetization 

  free energy =  -0.180082949076E+04  energy without entropy=  -0.180081830280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0621
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.1916: real time      1.2003
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951116E-02  (-0.2157443E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1095180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537

  free energy =  -0.180083144188E+04  energy without entropy=  -0.180082127743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.4715: real time      1.4820
    ORTHCH:  cpu time      0.1856: real time      0.1890
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1386: real time      2.1554

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4657213E-03  (-0.4678389E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1126920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4271
  0.4271  0.4271

  free energy =  -0.180083190760E+04  energy without entropy=  -0.180082025819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0888
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3804: real time      0.3827
  RMM-DIIS:  cpu time      1.0166: real time      1.0244
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.6369: real time      1.6484

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2934159E-04  (-0.6136130E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1126920 magnetization 

  free energy =  -0.180083193694E+04  energy without entropy=  -0.180082122558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0582
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6762: real time      0.6804
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83193694 eV

  energy  without entropy=    -1800.82122558  energy(sigma->0) =    -1800.82658126
 
 d Force =-0.8131500E-01[-0.128E+00,-0.342E-01]  d Energy =-0.8115131E-01-0.164E-03
 d Force =-0.1226305E+01[-0.143E+01,-0.102E+01]  d Ewald  =-0.1226366E+01 0.614E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.830594    1.047988
  FORCE total and by dimension   18.151683    3.798973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.831937  see above
  kinetic energy EKIN   =        11.613382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218555 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3455: real time      0.3575
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135949.39 KBytes
  max/ min on nodes  :       6999.01       4345.50

    ORTHCH:  cpu time      0.3409: real time      0.3430
     LOOP+:  cpu time     11.1733: real time     11.2649


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      5.3447: real time      5.3757
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      5.4761: real time      5.5080

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.7266693E-01  (-0.3690313E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1112483 magnetization 

  free energy =  -0.180075924067E+04  energy without entropy=  -0.180074676382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0951
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3480: real time      0.3504
  RMM-DIIS:  cpu time      1.1939: real time      1.2025
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8591

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2034054E-02  (-0.2253122E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1170759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.180076127472E+04  energy without entropy=  -0.180074686230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.4147: real time      1.4258
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0329: real time      2.0477

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5244954E-03  (-0.5326522E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1093612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4110
  0.5400  0.2820

  free energy =  -0.180076179922E+04  energy without entropy=  -0.180075032274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3490: real time      0.3514
  RMM-DIIS:  cpu time      1.0348: real time      1.0435
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6093

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) : 0.5643305E-05  (-0.6888787E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1093612 magnetization 

  free energy =  -0.180076179358E+04  energy without entropy=  -0.180074883426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6835: real time      0.6876
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76179358 eV

  energy  without entropy=    -1800.74883426  energy(sigma->0) =    -1800.75531392
 
 d Force =-0.7031306E-01[-0.116E+00,-0.248E-01]  d Energy =-0.7014336E-01-0.170E-03
 d Force =-0.1256903E+01[-0.146E+01,-0.106E+01]  d Ewald  =-0.1256965E+01 0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.875617    1.056041
  FORCE total and by dimension   18.291173    3.837035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.761794  see above
  kinetic energy EKIN   =        11.543299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218494 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3400: real time      0.3611
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135950.07 KBytes
  max/ min on nodes  :       6999.88       4345.80

    ORTHCH:  cpu time      0.3407: real time      0.3428
     LOOP+:  cpu time     12.6353: real time     12.7737


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9654: real time      3.9924
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0954: real time      4.1233

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5692889E-01  (-0.3262616E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1163809 magnetization 

  free energy =  -0.180070487032E+04  energy without entropy=  -0.180069008660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.1956: real time      1.2044
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8276

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799957E-02  (-0.2204214E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1179224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864

  free energy =  -0.180070667028E+04  energy without entropy=  -0.180069089298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3501
  RMM-DIIS:  cpu time      1.4058: real time      1.4162
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0273: real time      2.0417

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4704089E-03  (-0.4798054E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1115291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4467
  0.5208  0.3726

  free energy =  -0.180070714069E+04  energy without entropy=  -0.180069337482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.0377: real time      1.0456
    ORTHCH:  cpu time      0.1382: real time      0.1430
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5983: real time      1.6139

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.4894013E-05  (-0.6117624E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1115291 magnetization 

  free energy =  -0.180070714558E+04  energy without entropy=  -0.180069196510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6794: real time      0.6836
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.70714558 eV

  energy  without entropy=    -1800.69196510  energy(sigma->0) =    -1800.69955534
 
 d Force =-0.5470279E-01[-0.991E-01,-0.103E-01]  d Energy =-0.5464799E-01-0.548E-04
 d Force =-0.1270813E+01[-0.147E+01,-0.107E+01]  d Ewald  =-0.1270860E+01 0.469E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.879835    1.061143
  FORCE total and by dimension   18.379531    3.835750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.707146  see above
  kinetic energy EKIN   =        11.488748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218397 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3323: real time      0.3824
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135952.86 KBytes
  max/ min on nodes  :       6997.56       4346.90

    ORTHCH:  cpu time      0.3367: real time      0.3388
     LOOP+:  cpu time     11.2377: real time     11.3704


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9319: real time      3.9583
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0652: real time      4.0926

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3822045E-01  (-0.2670440E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1138408 magnetization 

  free energy =  -0.180066892024E+04  energy without entropy=  -0.180065273310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1019
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.2298: real time      1.2386
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8918: real time      1.9045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1554439E-02  (-0.2263790E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1235728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  0.6375

  free energy =  -0.180067047468E+04  energy without entropy=  -0.180065131168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3687: real time      0.3710
  RMM-DIIS:  cpu time      1.4440: real time      1.4548
    ORTHCH:  cpu time      0.1712: real time      0.1720
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1191: real time      2.1338

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6750227E-03  (-0.5954356E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1073647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4662
  0.6880  0.2445

  free energy =  -0.180067114970E+04  energy without entropy=  -0.180065765543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3684: real time      0.3707
  RMM-DIIS:  cpu time      1.0829: real time      1.0972
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7227: real time      1.7408

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) : 0.2131761E-03  (-0.7375625E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1168781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.8708  0.8708  0.2457

  free energy =  -0.180067093652E+04  energy without entropy=  -0.180065403463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      0.9181: real time      0.9250
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4788: real time      1.4892

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) : 0.2499639E-04  (-0.4426169E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1168781 magnetization 

  free energy =  -0.180067091153E+04  energy without entropy=  -0.180065377889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6781: real time      0.6825
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67091153 eV

  energy  without entropy=    -1800.65377889  energy(sigma->0) =    -1800.66234521
 
 d Force =-0.3618261E-01[-0.800E-01, 0.766E-02]  d Energy =-0.3623406E-01 0.514E-04
 d Force =-0.1273684E+01[-0.147E+01,-0.108E+01]  d Ewald  =-0.1273724E+01 0.393E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.841395    1.063183
  FORCE total and by dimension   18.414861    3.793213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.670912  see above
  kinetic energy EKIN   =        11.452629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218283 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.3332: real time      0.3759
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135951.30 KBytes
  max/ min on nodes  :       6997.52       4346.35

    ORTHCH:  cpu time      0.3406: real time      0.3425
     LOOP+:  cpu time     12.9831: real time     13.1213


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7794: real time      3.8052
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9105: real time      3.9372

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1839969E-01  (-0.3439372E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1200179 magnetization 

  free energy =  -0.180065253683E+04  energy without entropy=  -0.180063388896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.1921: real time      1.2007
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1663280E-02  (-0.1984882E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1204764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7393
  0.7393

  free energy =  -0.180065420011E+04  energy without entropy=  -0.180063514784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0890
    SETDIJ:  cpu time      0.0342: real time      0.0343
    EDDIAG:  cpu time      0.4197: real time      0.4222
  RMM-DIIS:  cpu time      1.4347: real time      1.4454
    ORTHCH:  cpu time      0.1342: real time      0.1348
       DOS:  cpu time      0.0065: real time      0.0065
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1758: real time      2.1906

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4043732E-03  (-0.4223592E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1148869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  0.6642  0.3196

  free energy =  -0.180065460448E+04  energy without entropy=  -0.180063713909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      1.0601: real time      1.0740
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6231: real time      1.6403

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1139517E-05  (-0.5459336E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1148869 magnetization 

  free energy =  -0.180065460562E+04  energy without entropy=  -0.180063550929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0760: real time      0.0763
    FORLOC:  cpu time      0.0586: real time      0.0587
    FORNL :  cpu time      0.6869: real time      0.6911
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65460562 eV

  energy  without entropy=    -1800.63550929  energy(sigma->0) =    -1800.64505746
 
 d Force =-0.1634404E-01[-0.599E-01, 0.272E-01]  d Energy =-0.1630590E-01-0.381E-04
 d Force =-0.1271373E+01[-0.147E+01,-0.108E+01]  d Ewald  =-0.1271394E+01 0.205E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.760055    1.062065
  FORCE total and by dimension   18.395513    3.709247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.654606  see above
  kinetic energy EKIN   =        11.436258
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218348 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3333: real time      0.3763
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135969.53 KBytes
  max/ min on nodes  :       6998.96       4346.51

    ORTHCH:  cpu time      0.3406: real time      0.3427
     LOOP+:  cpu time     11.2763: real time     11.4023


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0112
     EDDAV:  cpu time      3.7978: real time      3.8239
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9262: real time      3.9532

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1541764E-02  (-0.2418595E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1145695 magnetization 

  free energy =  -0.180065614625E+04  energy without entropy=  -0.180063722450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.1924: real time      1.2012
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609003E-02  (-0.1628778E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1330160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3074
  0.3074

  free energy =  -0.180065775525E+04  energy without entropy=  -0.180063341616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0631
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.4712: real time      1.4815
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0154: real time      0.0154
    CHARGE:  cpu time      0.0718: real time      0.0728
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1207: real time      2.1377

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.1888713E-03  (-0.4369244E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1136648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3751
  0.5638  0.1865

  free energy =  -0.180065794412E+04  energy without entropy=  -0.180063982997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0616
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      0.9495: real time      0.9564
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5203

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) : 0.6836648E-04  (-0.4710587E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1136648 magnetization 

  free energy =  -0.180065787575E+04  energy without entropy=  -0.180063801146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6829
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65787575 eV

  energy  without entropy=    -1800.63801146  energy(sigma->0) =    -1800.64794360
 
 d Force = 0.3152930E-02[-0.408E-01, 0.471E-01]  d Energy = 0.3270132E-02-0.117E-03
 d Force =-0.1269383E+01[-0.147E+01,-0.107E+01]  d Ewald  =-0.1269390E+01 0.663E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.637534    1.058499
  FORCE total and by dimension   18.333737    3.585845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.657876  see above
  kinetic energy EKIN   =        11.439308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218567 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.3439: real time      0.3563
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135966.33 KBytes
  max/ min on nodes  :       7000.05       4345.08

    ORTHCH:  cpu time      0.3365: real time      0.3385
     LOOP+:  cpu time     11.0829: real time     11.1744


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.8695: real time      3.8957
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.9995: real time      4.0266

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1916522E-01  (-0.3840183E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1213000 magnetization 

  free energy =  -0.180067710934E+04  energy without entropy=  -0.180065593675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.1954: real time      1.2039
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8150: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624413E-02  (-0.2187524E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1208156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.180067873375E+04  energy without entropy=  -0.180065760875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.4027: real time      1.4130
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0254: real time      2.0419

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4074771E-03  (-0.4691778E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1154530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4541
  0.5840  0.3241

  free energy =  -0.180067914123E+04  energy without entropy=  -0.180065947891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3445: real time      0.3469
  RMM-DIIS:  cpu time      1.0449: real time      1.0528
    ORTHCH:  cpu time      0.1367: real time      0.1374
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6122

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) : 0.4305984E-05  (-0.6192848E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1154530 magnetization 

  free energy =  -0.180067913692E+04  energy without entropy=  -0.180065744137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6798: real time      0.6839
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67913692 eV

  energy  without entropy=    -1800.65744137  energy(sigma->0) =    -1800.66828915
 
 d Force = 0.2110946E-01[-0.232E-01, 0.654E-01]  d Energy = 0.2126117E-01-0.152E-03
 d Force =-0.1273376E+01[-0.148E+01,-0.107E+01]  d Ewald  =-0.1273378E+01 0.119E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.620206    1.052091
  FORCE total and by dimension   18.222748    3.424547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.679137  see above
  kinetic energy EKIN   =        11.460236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.218901 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3466: real time      0.3586
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135961.59 KBytes
  max/ min on nodes  :       6998.27       4345.67

    ORTHCH:  cpu time      0.3415: real time      0.3434
     LOOP+:  cpu time     11.1629: real time     11.2545


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9039: real time      3.9301
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0850: real time      0.0854
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0597: real time      4.0868

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3452106E-01  (-0.2653882E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1156946 magnetization 

  free energy =  -0.180071366228E+04  energy without entropy=  -0.180069273603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3805: real time      0.3828
  RMM-DIIS:  cpu time      1.2332: real time      1.2428
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8842: real time      1.8977

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1233369E-02  (-0.2126578E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1212079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.7318

  free energy =  -0.180071489565E+04  energy without entropy=  -0.180069252832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.4113: real time      1.4217
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0445

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5075650E-03  (-0.5254348E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1123719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4960
  0.6753  0.3167

  free energy =  -0.180071540322E+04  energy without entropy=  -0.180069590236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.0082: real time      1.0221
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5672: real time      1.5845

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) : 0.3984010E-04  (-0.6039645E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1123719 magnetization 

  free energy =  -0.180071536338E+04  energy without entropy=  -0.180069285125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6808: real time      0.6849
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71536338 eV

  energy  without entropy=    -1800.69285125  energy(sigma->0) =    -1800.70410731
 
 d Force = 0.3625178E-01[-0.908E-02, 0.816E-01]  d Energy = 0.3622646E-01 0.253E-04
 d Force =-0.1287151E+01[-0.149E+01,-0.108E+01]  d Ewald  =-0.1287149E+01-0.179E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.701499    1.044209
  FORCE total and by dimension   18.086233    3.278517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.715363  see above
  kinetic energy EKIN   =        11.496263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219100 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3317: real time      0.3743
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135959.55 KBytes
  max/ min on nodes  :       6998.73       4344.99

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.2454: real time     11.3714


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8555: real time      3.8811
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9846: real time      4.0110

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4578026E-01  (-0.3685567E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1180984 magnetization 

  free energy =  -0.180076118348E+04  energy without entropy=  -0.180073954170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0942
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4151: real time      0.4182
  RMM-DIIS:  cpu time      1.1977: real time      1.2063
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9178: real time      1.9312

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1124216E-02  (-0.2654850E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1238590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  0.7121

  free energy =  -0.180076230769E+04  energy without entropy=  -0.180073907107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0826
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3489: real time      0.3513
  RMM-DIIS:  cpu time      1.4006: real time      1.4110
    ORTHCH:  cpu time      0.1399: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0422: real time      2.0566

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.1019339E-02  (-0.6526283E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1001808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4869
  0.7739  0.2000

  free energy =  -0.180076332703E+04  energy without entropy=  -0.180074703630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      1.1191: real time      1.1344
    ORTHCH:  cpu time      0.1797: real time      0.1804
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7785: real time      1.7976

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) : 0.5460821E-03  (-0.1009595E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1186301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  0.5633  0.5633  0.1970

  free energy =  -0.180076278095E+04  energy without entropy=  -0.180074066674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0738
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      0.8214: real time      0.8276
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3967: real time      1.4063

 eigenvalue-minimisations  :   978
 total energy-change (2. order) : 0.2021672E-04  (-0.3413239E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1186301 magnetization 

  free energy =  -0.180076276073E+04  energy without entropy=  -0.180074119340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.6780: real time      0.6821
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76276073 eV

  energy  without entropy=    -1800.74119340  energy(sigma->0) =    -1800.75197707
 
 d Force = 0.4741878E-01[ 0.967E-03, 0.939E-01]  d Energy = 0.4739736E-01 0.214E-04
 d Force =-0.1314160E+01[-0.153E+01,-0.110E+01]  d Ewald  =-0.1314157E+01-0.269E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.773726    1.035891
  FORCE total and by dimension   17.942160    3.369475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.762761  see above
  kinetic energy EKIN   =        11.543440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219321 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3298: real time      0.4068
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135958.95 KBytes
  max/ min on nodes  :       7001.57       4344.84

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     12.8193: real time     12.9917


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8565: real time      3.8826
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9852: real time      4.0122

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5267755E-01  (-0.2779841E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1149826 magnetization 

  free energy =  -0.180081545850E+04  energy without entropy=  -0.180079393347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0628
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.1936: real time      1.2022
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8308

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1406903E-02  (-0.2138600E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1108160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190

  free energy =  -0.180081686540E+04  energy without entropy=  -0.180079678131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.4157: real time      1.4261
    ORTHCH:  cpu time      0.2162: real time      0.2171
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1146: real time      2.1288

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.7918161E-03  (-0.5488119E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1320729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4706
  0.7724  0.1689

  free energy =  -0.180081765722E+04  energy without entropy=  -0.180079188101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3464: real time      0.3487
  RMM-DIIS:  cpu time      0.9952: real time      1.0032
    ORTHCH:  cpu time      0.1771: real time      0.1778
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6808: real time      1.6929

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) : 0.3493082E-03  (-0.6822285E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1143477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  0.5789  0.5789  0.1551

  free energy =  -0.180081730791E+04  energy without entropy=  -0.180079639197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      0.8392: real time      0.8461
    ORTHCH:  cpu time      0.1473: real time      0.1480
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4106: real time      1.4208

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.1232801E-04  (-0.2196499E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1143477 magnetization 

  free energy =  -0.180081729558E+04  energy without entropy=  -0.180079615511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.7314: real time      0.7358
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81729558 eV

  energy  without entropy=    -1800.79615511  energy(sigma->0) =    -1800.80672534
 
 d Force = 0.5444146E-01[ 0.690E-02, 0.102E+00]  d Energy = 0.5453485E-01-0.934E-04
 d Force =-0.1357501E+01[-0.158E+01,-0.114E+01]  d Ewald  =-0.1357512E+01 0.109E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0854


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.810523    1.027127
  FORCE total and by dimension   17.790363    3.425420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.817296  see above
  kinetic energy EKIN   =        11.597635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.219660 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   297.734
 mean temperature <T/S>/<1/S>  :   297.734

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3453: real time      0.3849
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.43 KBytes
  max/ min on nodes  :       7002.77       4343.45

    ORTHCH:  cpu time      0.3335: real time      0.3355
     LOOP+:  cpu time     12.7714: real time     12.9093


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7888: real time      3.8138
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.9211: real time      3.9470

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5494021E-01  (-0.3582067E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1119964 magnetization 

  free energy =  -0.180087224812E+04  energy without entropy=  -0.180085176939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.1915: real time      1.2002
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8097: real time      1.8222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2059752E-02  (-0.2259026E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1185409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413

  free energy =  -0.180087430788E+04  energy without entropy=  -0.180085205841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      1.4440: real time      1.4558
    ORTHCH:  cpu time      0.1351: real time      0.1358
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0596: real time      2.0752

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5486686E-03  (-0.4903639E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1028505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3800
  0.5860  0.1739

  free energy =  -0.180087485655E+04  energy without entropy=  -0.180085700902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3973: real time      0.3997
  RMM-DIIS:  cpu time      1.0229: real time      1.0303
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6899: real time      1.7020

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) : 0.1652456E-03  (-0.6344672E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1126836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  0.6268  0.6268  0.1781

  free energy =  -0.180087469130E+04  energy without entropy=  -0.180085393407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      0.8085: real time      0.8143
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3665: real time      1.3759

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.2737024E-04  (-0.2067006E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1126836 magnetization 

  free energy =  -0.180087466393E+04  energy without entropy=  -0.180085387981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6844
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87466393 eV

  energy  without entropy=    -1800.85387981  energy(sigma->0) =    -1800.86427187
 
 d Force = 0.5725351E-01[ 0.856E-02, 0.106E+00]  d Energy = 0.5736835E-01-0.115E-03
 d Force =-0.1417754E+01[-0.164E+01,-0.119E+01]  d Ewald  =-0.1417774E+01 0.203E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.811399    1.018430
  FORCE total and by dimension   17.639721    3.447281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.874664  see above
  kinetic energy EKIN   =        11.654650
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.220014 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3445: real time      0.3567
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135972.29 KBytes
  max/ min on nodes  :       7003.60       4343.98

    ORTHCH:  cpu time      0.3400: real time      0.3420
     LOOP+:  cpu time     12.5617: real time     12.6622


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9679: real time      3.9935
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0966: real time      4.1231

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5407141E-01  (-0.2534254E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1087842 magnetization 

  free energy =  -0.180092876271E+04  energy without entropy=  -0.180090882369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.1905: real time      1.1993
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8094: real time      1.8217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656642E-02  (-0.1807669E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1068703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.180093041935E+04  energy without entropy=  -0.180091141431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0827
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3415: real time      0.3437
  RMM-DIIS:  cpu time      1.4281: real time      1.4388
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0451: real time      2.0776

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4368452E-03  (-0.4369150E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1159002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3566
  0.5320  0.1812

  free energy =  -0.180093085620E+04  energy without entropy=  -0.180090953329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      0.9222: real time      0.9289
    ORTHCH:  cpu time      0.1396: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4909

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) : 0.3376903E-04  (-0.4374411E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1159002 magnetization 

  free energy =  -0.180093082243E+04  energy without entropy=  -0.180091121923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6824: real time      0.6867
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.93082243 eV

  energy  without entropy=    -1800.91121923  energy(sigma->0) =    -1800.92102083
 
 d Force = 0.5591599E-01[ 0.614E-02, 0.106E+00]  d Energy = 0.5615850E-01-0.243E-03
 d Force =-0.1493025E+01[-0.172E+01,-0.126E+01]  d Ewald  =-0.1493062E+01 0.363E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.789067    1.011154
  FORCE total and by dimension   17.513699    3.449816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.930822  see above
  kinetic energy EKIN   =        11.710369
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.220453 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3471: real time      0.3605
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135971.88 KBytes
  max/ min on nodes  :       7005.05       4342.95

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.1529: real time     11.2599


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.1330: real time      4.1602
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0730: real time      0.0733
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.2799: real time      4.3081

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4920126E-01  (-0.2914302E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1059073 magnetization 

  free energy =  -0.180098005745E+04  energy without entropy=  -0.180096182249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3512
  RMM-DIIS:  cpu time      1.1905: real time      1.1988
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8070: real time      1.8191

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652326E-02  (-0.2146782E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1078698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.180098170978E+04  energy without entropy=  -0.180096284005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      1.3572: real time      1.3669
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9783: real time      1.9918

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.3988006E-03  (-0.4173844E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1017660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  0.5705  0.2664

  free energy =  -0.180098210858E+04  energy without entropy=  -0.180096488300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.0435: real time      1.0512
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6166

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) : 0.2289453E-06  (-0.6078750E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1017660 magnetization 

  free energy =  -0.180098210835E+04  energy without entropy=  -0.180096336222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98210835 eV

  energy  without entropy=    -1800.96336222  energy(sigma->0) =    -1800.97273529
 
 d Force = 0.5112519E-01[ 0.552E-03, 0.102E+00]  d Energy = 0.5128592E-01-0.161E-03
 d Force =-0.1582941E+01[-0.182E+01,-0.135E+01]  d Ewald  =-0.1582998E+01 0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.729395    1.004559
  FORCE total and by dimension   17.399471    3.416507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.982108  see above
  kinetic energy EKIN   =        11.761330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.220779 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3285: real time      0.3807
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135969.40 KBytes
  max/ min on nodes  :       7004.82       4342.22

    ORTHCH:  cpu time      0.3369: real time      0.3391
     LOOP+:  cpu time     11.3675: real time     11.4969


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9397: real time      3.9651
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0743: real time      4.1006

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4157210E-01  (-0.2481499E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1009297 magnetization 

  free energy =  -0.180102368068E+04  energy without entropy=  -0.180100656796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.2314: real time      1.2405
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8501: real time      1.8629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1646365E-02  (-0.2165910E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1003260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007

  free energy =  -0.180102532705E+04  energy without entropy=  -0.180100889884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0829
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      1.3710: real time      1.3819
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0170: real time      2.0318

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.3925380E-03  (-0.4218891E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1066660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4224
  0.6085  0.2364

  free energy =  -0.180102571958E+04  energy without entropy=  -0.180100771959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.4082: real time      0.4106
  RMM-DIIS:  cpu time      1.0244: real time      1.0319
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.6434: real time      1.6546

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) : 0.2053996E-05  (-0.5698736E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1066660 magnetization 

  free energy =  -0.180102571753E+04  energy without entropy=  -0.180100905836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6809: real time      0.6852
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.02571753 eV

  energy  without entropy=    -1801.00905836  energy(sigma->0) =    -1801.01738794
 
 d Force = 0.4349293E-01[-0.781E-02, 0.948E-01]  d Energy = 0.4360918E-01-0.116E-03
 d Force =-0.1683947E+01[-0.193E+01,-0.144E+01]  d Ewald  =-0.1684018E+01 0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.655054    1.000296
  FORCE total and by dimension   17.325632    3.372423
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.025718  see above
  kinetic energy EKIN   =        11.804725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.220993 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3289: real time      0.3842
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135970.75 KBytes
  max/ min on nodes  :       7004.24       4342.13

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.2904: real time     11.4460


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8781: real time      3.9040
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0104: real time      4.0372

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3199601E-01  (-0.2793675E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0977096 magnetization 

  free energy =  -0.180105771559E+04  energy without entropy=  -0.180104297769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.1879: real time      1.1991
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8106: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617409E-02  (-0.2670640E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1008950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  0.7599

  free energy =  -0.180105933300E+04  energy without entropy=  -0.180104347339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0966
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3427: real time      0.3449
  RMM-DIIS:  cpu time      1.3438: real time      1.3536
    ORTHCH:  cpu time      0.1383: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9560: real time      2.0067

 eigenvalue-minimisations  :  1693
 total energy-change (2. order) :-0.5013596E-03  (-0.4934882E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0909459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4652
  0.7012  0.2292

  free energy =  -0.180105983436E+04  energy without entropy=  -0.180104656839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4054: real time      0.4078
  RMM-DIIS:  cpu time      1.1192: real time      1.1281
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7371: real time      1.7495

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) : 0.6604820E-04  (-0.7915534E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0909459 magnetization 

  free energy =  -0.180105976831E+04  energy without entropy=  -0.180104448974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7424: real time      0.7467
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05976831 eV

  energy  without entropy=    -1801.04448974  energy(sigma->0) =    -1801.05212903
 
 d Force = 0.3391444E-01[-0.178E-01, 0.857E-01]  d Energy = 0.3405078E-01-0.136E-03
 d Force =-0.1794336E+01[-0.204E+01,-0.155E+01]  d Ewald  =-0.1794424E+01 0.886E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.547818    0.997469
  FORCE total and by dimension   17.276668    3.294682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.059768  see above
  kinetic energy EKIN   =        11.838592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221176 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3709: real time      0.3843
    FEWALD:  cpu time      0.0116: real time      0.0117

 real space projection operators:
  total allocation   :     135966.91 KBytes
  max/ min on nodes  :       7006.00       4341.69

    ORTHCH:  cpu time      0.3559: real time      0.3582
     LOOP+:  cpu time     11.3755: real time     11.5282


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.8970: real time      3.9230
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.0275: real time      4.0544

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2117031E-01  (-0.3260208E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0938234 magnetization 

  free energy =  -0.180108100467E+04  energy without entropy=  -0.180106713275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3513: real time      0.3538
  RMM-DIIS:  cpu time      1.1868: real time      1.1971
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8111: real time      1.8255

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1603976E-02  (-0.2979219E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0882981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  0.7485

  free energy =  -0.180108260865E+04  energy without entropy=  -0.180107073568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3450: real time      0.3472
  RMM-DIIS:  cpu time      1.3730: real time      1.3835
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9902: real time      2.0044

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.7986993E-03  (-0.6389506E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1066808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  0.7447  0.2037

  free energy =  -0.180108340735E+04  energy without entropy=  -0.180106695058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.1808: real time      1.1895
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7972: real time      1.8095

 eigenvalue-minimisations  :  1385
 total energy-change (2. order) : 0.2915096E-03  (-0.9290693E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0932143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.8017  0.8017  0.1964

  free energy =  -0.180108311584E+04  energy without entropy=  -0.180107008003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0884
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.4131: real time      0.4155
  RMM-DIIS:  cpu time      0.9138: real time      0.9205
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5452: real time      1.5780

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) : 0.7283277E-04  (-0.4366424E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0932143 magnetization 

  free energy =  -0.180108304300E+04  energy without entropy=  -0.180106996419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6834
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08304300 eV

  energy  without entropy=    -1801.06996419  energy(sigma->0) =    -1801.07650360
 
 d Force = 0.2321137E-01[-0.288E-01, 0.753E-01]  d Energy = 0.2327469E-01-0.633E-04
 d Force =-0.1909766E+01[-0.216E+01,-0.166E+01]  d Ewald  =-0.1909866E+01 0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.424889    0.996854
  FORCE total and by dimension   17.266017    3.202210
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.083043  see above
  kinetic energy EKIN   =        11.861826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221217 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3473: real time      0.3583
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135978.38 KBytes
  max/ min on nodes  :       7009.18       4341.57

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     12.8889: real time     13.0319


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9112: real time      3.9365
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0406: real time      4.0668

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1025236E-01  (-0.3459389E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0878156 magnetization 

  free energy =  -0.180109336820E+04  energy without entropy=  -0.180108253562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1904: real time      1.1997
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947860E-02  (-0.2612497E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0935274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.180109531606E+04  energy without entropy=  -0.180108281719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.3968: real time      1.4072
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0187: real time      2.0329

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.6091008E-03  (-0.5702634E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0815514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4466
  0.6502  0.2431

  free energy =  -0.180109592516E+04  energy without entropy=  -0.180108647753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0883
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3450: real time      0.3474
  RMM-DIIS:  cpu time      1.0644: real time      1.0724
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6871: real time      1.7207

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) : 0.1376339E-03  (-0.7015728E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0890126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.7034  0.7034  0.2404

  free energy =  -0.180109578753E+04  energy without entropy=  -0.180108439354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      0.8074: real time      0.8141
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3700: real time      1.3801

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.4800002E-04  (-0.2673794E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0890126 magnetization 

  free energy =  -0.180109573953E+04  energy without entropy=  -0.180108429080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6768: real time      0.6808
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.09573953 eV

  energy  without entropy=    -1801.08429080  energy(sigma->0) =    -1801.09001516
 
 d Force = 0.1257914E-01[-0.393E-01, 0.644E-01]  d Energy = 0.1269652E-01-0.117E-03
 d Force =-0.2027812E+01[-0.228E+01,-0.178E+01]  d Ewald  =-0.2027927E+01 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.282365    0.997803
  FORCE total and by dimension   17.282462    3.132228
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.095740  see above
  kinetic energy EKIN   =        11.874478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221262 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3455: real time      0.3575
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135980.62 KBytes
  max/ min on nodes  :       7010.82       4340.27

    ORTHCH:  cpu time      0.3402: real time      0.3421
     LOOP+:  cpu time     12.6456: real time     12.7672


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.0951: real time      4.1232
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2255: real time      4.2547

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7145480E-03  (-0.3320437E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0848021 magnetization 

  free energy =  -0.180109650207E+04  energy without entropy=  -0.180108659199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.1918: real time      1.2002
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8111: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1912769E-02  (-0.2107826E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0793734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5618
  0.5618

  free energy =  -0.180109841484E+04  energy without entropy=  -0.180109026013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3451: real time      0.3474
  RMM-DIIS:  cpu time      1.9907: real time      2.0028
    ORTHCH:  cpu time      0.1422: real time      0.1429
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6089: real time      2.6248

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4606184E-03  (-0.5003317E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0892596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4042
  0.5424  0.2660

  free energy =  -0.180109887546E+04  energy without entropy=  -0.180108835671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      0.9775: real time      0.9847
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5352: real time      1.5457

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) : 0.5197689E-04  (-0.5447667E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0892596 magnetization 

  free energy =  -0.180109882348E+04  energy without entropy=  -0.180108956736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.6802: real time      0.6843
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.09882348 eV

  energy  without entropy=    -1801.08956736  energy(sigma->0) =    -1801.09419542
 
 d Force = 0.2912404E-02[-0.488E-01, 0.546E-01]  d Energy = 0.3083958E-02-0.172E-03
 d Force =-0.2144095E+01[-0.240E+01,-0.189E+01]  d Ewald  =-0.2144215E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.267249    1.000452
  FORCE total and by dimension   17.328333    3.126587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.098823  see above
  kinetic energy EKIN   =        11.877518
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221306 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3367: real time      0.3780
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135975.45 KBytes
  max/ min on nodes  :       7011.73       4340.31

    ORTHCH:  cpu time      0.3365: real time      0.3384
     LOOP+:  cpu time     11.8868: real time     12.0242


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0114
     EDDAV:  cpu time      4.0321: real time      4.0665
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1613: real time      4.1968

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7144139E-02  (-0.3692869E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0791864 magnetization 

  free energy =  -0.180109173132E+04  energy without entropy=  -0.180108448307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.2165: real time      1.2263
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8343: real time      1.8478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1810743E-02  (-0.2152485E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0826791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.180109354207E+04  energy without entropy=  -0.180108527611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3450: real time      0.3474
  RMM-DIIS:  cpu time      1.4228: real time      1.4338
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0586: real time      2.0734

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.4065656E-03  (-0.4302582E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0770102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4208
  0.4372  0.4045

  free energy =  -0.180109394863E+04  energy without entropy=  -0.180108703625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.0356: real time      1.0435
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5953: real time      1.6066

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) : 0.8833100E-05  (-0.5837985E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0770102 magnetization 

  free energy =  -0.180109393980E+04  energy without entropy=  -0.180108622860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6781: real time      0.6822
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.09393980 eV

  energy  without entropy=    -1801.08622860  energy(sigma->0) =    -1801.09008420
 
 d Force =-0.5019347E-02[-0.561E-01, 0.461E-01]  d Energy =-0.4883687E-02-0.136E-03
 d Force =-0.2257252E+01[-0.251E+01,-0.200E+01]  d Ewald  =-0.2257372E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.545374    1.003894
  FORCE total and by dimension   17.387956    3.076058
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.093940  see above
  kinetic energy EKIN   =        11.872651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221289 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3359: real time      0.3843
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135974.17 KBytes
  max/ min on nodes  :       7013.36       4337.36

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     11.3525: real time     11.4879


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7896: real time      3.8144
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9183: real time      3.9440

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1280778E-01  (-0.3139821E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0762784 magnetization 

  free energy =  -0.180108114085E+04  energy without entropy=  -0.180107476619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1935: real time      1.2020
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999964E-02  (-0.2338061E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0725322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072

  free energy =  -0.180108314082E+04  energy without entropy=  -0.180107792285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0625
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.4498: real time      1.4603
    ORTHCH:  cpu time      0.1821: real time      0.1831
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1116: real time      2.1287

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4388991E-03  (-0.5021311E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0783201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  0.4059  0.4059

  free energy =  -0.180108357972E+04  energy without entropy=  -0.180107711672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3457: real time      0.3479
  RMM-DIIS:  cpu time      1.0539: real time      1.0626
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6231

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) : 0.8129064E-05  (-0.6033012E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0783201 magnetization 

  free energy =  -0.180108357159E+04  energy without entropy=  -0.180107772808E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.7144: real time      0.7191
    FORCOR:  cpu time      0.1151: real time      0.1154
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08357159 eV

  energy  without entropy=    -1801.07772808  energy(sigma->0) =    -1801.08064984
 
 d Force =-0.1054868E-01[-0.610E-01, 0.399E-01]  d Energy =-0.1036821E-01-0.180E-03
 d Force =-0.2364413E+01[-0.262E+01,-0.211E+01]  d Ewald  =-0.2364526E+01 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.810810    1.007913
  FORCE total and by dimension   17.457572    2.979582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.083572  see above
  kinetic energy EKIN   =        11.862268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221303 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   305.618
 mean temperature <T/S>/<1/S>  :   305.618

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3881: real time      0.4058
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.41 KBytes
  max/ min on nodes  :       7012.95       4335.93

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.2825: real time     11.3803


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8353: real time      3.8615
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9658: real time      3.9929

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1586444E-01  (-0.3176634E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0715056 magnetization 

  free energy =  -0.180106771528E+04  energy without entropy=  -0.180106344833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.1937: real time      1.2024
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8251

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2005011E-02  (-0.2550372E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0727598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956

  free energy =  -0.180106972029E+04  energy without entropy=  -0.180106501553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3509
  RMM-DIIS:  cpu time      1.3778: real time      1.3889
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9988: real time      2.0137

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4369024E-03  (-0.4963320E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0707209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559  0.5559

  free energy =  -0.180107015719E+04  energy without entropy=  -0.180106585118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4061: real time      0.4085
  RMM-DIIS:  cpu time      1.1063: real time      1.1162
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7242: real time      1.7378

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.1173106E-04  (-0.6681222E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0707209 magnetization 

  free energy =  -0.180107016892E+04  energy without entropy=  -0.180106558844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0542: real time      0.0545
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6759: real time      0.6801
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.07016892 eV

  energy  without entropy=    -1801.06558844  energy(sigma->0) =    -1801.06787868
 
 d Force =-0.1352742E-01[-0.634E-01, 0.364E-01]  d Energy =-0.1340266E-01-0.125E-03
 d Force =-0.2465839E+01[-0.272E+01,-0.221E+01]  d Ewald  =-0.2465938E+01 0.991E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.043430    1.011410
  FORCE total and by dimension   17.518131    3.145640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.070169  see above
  kinetic energy EKIN   =        11.848888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221281 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3463: real time      0.3587
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135971.18 KBytes
  max/ min on nodes  :       7014.81       4334.90

    ORTHCH:  cpu time      0.3408: real time      0.3430
     LOOP+:  cpu time     11.2297: real time     11.3241


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9882: real time      4.0138
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1196: real time      4.1461

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1613962E-01  (-0.2957375E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0673687 magnetization 

  free energy =  -0.180105401757E+04  energy without entropy=  -0.180105059738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      1.1920: real time      1.2008
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8143: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647943E-02  (-0.2555740E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0667768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  0.7756

  free energy =  -0.180105566552E+04  energy without entropy=  -0.180105255989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.3685: real time      1.3784
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9851: real time      1.9987

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4292777E-03  (-0.4772370E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0685921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674  0.6674

  free energy =  -0.180105609479E+04  energy without entropy=  -0.180105270554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.0646: real time      1.0782
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6459

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) : 0.1073755E-04  (-0.6223247E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0685921 magnetization 

  free energy =  -0.180105608406E+04  energy without entropy=  -0.180105291251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6815: real time      0.6858
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05608406 eV

  energy  without entropy=    -1801.05291251  energy(sigma->0) =    -1801.05449828
 
 d Force =-0.1416519E-01[-0.635E-01, 0.352E-01]  d Energy =-0.1408487E-01-0.803E-04
 d Force =-0.2561534E+01[-0.282E+01,-0.230E+01]  d Ewald  =-0.2561609E+01 0.757E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.230970    1.014125
  FORCE total and by dimension   17.565153    3.337892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.056084  see above
  kinetic energy EKIN   =        11.834833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221251 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3474: real time      0.3586
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.99 KBytes
  max/ min on nodes  :       7016.24       4334.12

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     11.2775: real time     11.3721


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9177: real time      3.9446
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0472: real time      4.0750

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1523577E-01  (-0.2711730E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0649439 magnetization 

  free energy =  -0.180104085902E+04  energy without entropy=  -0.180103858978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.2779: real time      1.2867
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8982: real time      1.9108

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727978E-02  (-0.2462690E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0646225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  0.7578

  free energy =  -0.180104258700E+04  energy without entropy=  -0.180104027081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4092: real time      0.4121
  RMM-DIIS:  cpu time      1.3790: real time      1.3891
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0574: real time      2.0717

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4248301E-03  (-0.4738625E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0643757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639  0.7639

  free energy =  -0.180104301183E+04  energy without entropy=  -0.180104072043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.0642: real time      1.0787
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6407

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) : 0.2814476E-04  (-0.6074789E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0643757 magnetization 

  free energy =  -0.180104298369E+04  energy without entropy=  -0.180104067585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6839
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04298369 eV

  energy  without entropy=    -1801.04067585  energy(sigma->0) =    -1801.04182977
 
 d Force =-0.1306787E-01[-0.621E-01, 0.360E-01]  d Energy =-0.1310037E-01 0.325E-04
 d Force =-0.2653632E+01[-0.291E+01,-0.239E+01]  d Ewald  =-0.2653680E+01 0.485E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.358394    1.015016
  FORCE total and by dimension   17.580595    3.474927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.042984  see above
  kinetic energy EKIN   =        11.821808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221175 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3281: real time      0.3844
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135971.90 KBytes
  max/ min on nodes  :       7015.32       4331.57

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.3250: real time     11.4670


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.8640: real time      3.8892
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0141: real time      4.0404

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1371180E-01  (-0.2990696E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0603751 magnetization 

  free energy =  -0.180102930004E+04  energy without entropy=  -0.180102771292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3675: real time      0.3697
  RMM-DIIS:  cpu time      1.2781: real time      1.2977
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9167: real time      1.9400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881114E-02  (-0.2358320E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0607792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  0.7177

  free energy =  -0.180103118115E+04  energy without entropy=  -0.180102964340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3521
  RMM-DIIS:  cpu time      1.4255: real time      1.4364
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0457: real time      2.0606

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4349380E-03  (-0.4745764E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0613437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097  0.7097

  free energy =  -0.180103161609E+04  energy without entropy=  -0.180103003112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.0549: real time      1.0628
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6294

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.1065891E-04  (-0.5963987E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0613437 magnetization 

  free energy =  -0.180103160543E+04  energy without entropy=  -0.180103004280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0556
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7049: real time      0.7097
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03160543 eV

  energy  without entropy=    -1801.03004280  energy(sigma->0) =    -1801.03082411
 
 d Force =-0.1144364E-01[-0.606E-01, 0.377E-01]  d Energy =-0.1137826E-01-0.654E-04
 d Force =-0.2744410E+01[-0.301E+01,-0.248E+01]  d Ewald  =-0.2744427E+01 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.425397    1.014177
  FORCE total and by dimension   17.566054    3.559927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.031605  see above
  kinetic energy EKIN   =        11.810339
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221267 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3434: real time      0.4029
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135964.93 KBytes
  max/ min on nodes  :       7014.75       4329.63

    ORTHCH:  cpu time      0.3402: real time      0.3421
     LOOP+:  cpu time     11.3586: real time     11.5068


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8327: real time      3.8582
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9655: real time      3.9920

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1257736E-01  (-0.2621335E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0588396 magnetization 

  free energy =  -0.180101903873E+04  energy without entropy=  -0.180101796661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.1895: real time      1.2010
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668996E-02  (-0.2159536E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0588035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447

  free energy =  -0.180102070773E+04  energy without entropy=  -0.180101960482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.4171: real time      1.4278
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0592: real time      0.0594
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0397: real time      2.0540

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4522148E-03  (-0.4725713E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0586711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8592
  0.8592  0.8592

  free energy =  -0.180102115994E+04  energy without entropy=  -0.180102007499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.0777: real time      1.0858
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6399: real time      1.6513

 eigenvalue-minimisations  :  1327
 total energy-change (2. order) : 0.1521471E-04  (-0.6452991E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0586711 magnetization 

  free energy =  -0.180102114473E+04  energy without entropy=  -0.180102006041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0548
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6987: real time      0.7027
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.02114473 eV

  energy  without entropy=    -1801.02006041  energy(sigma->0) =    -1801.02060257
 
 d Force =-0.1054269E-01[-0.601E-01, 0.390E-01]  d Energy =-0.1046070E-01-0.820E-04
 d Force =-0.2836871E+01[-0.310E+01,-0.257E+01]  d Ewald  =-0.2836845E+01-0.262E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.421979    1.011296
  FORCE total and by dimension   17.516166    3.584297
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.021145  see above
  kinetic energy EKIN   =        11.799694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221450 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3485: real time      0.3605
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135963.24 KBytes
  max/ min on nodes  :       7015.42       4329.95

    ORTHCH:  cpu time      0.3381: real time      0.3399
     LOOP+:  cpu time     11.1946: real time     11.3372


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.1671: real time      4.1950
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0551: real time      0.0555
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2963: real time      4.3253

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1336701E-01  (-0.2303812E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0554150 magnetization 

  free energy =  -0.180100779293E+04  energy without entropy=  -0.180100703766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0852
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3483: real time      0.3512
  RMM-DIIS:  cpu time      1.1911: real time      1.2010
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8346: real time      1.8490

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1587670E-02  (-0.1873158E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0558095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109

  free energy =  -0.180100938060E+04  energy without entropy=  -0.180100864232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.4164: real time      1.4263
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0371: real time      2.0506

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4082691E-03  (-0.4280689E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0562911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062  0.7062

  free energy =  -0.180100978887E+04  energy without entropy=  -0.180100903345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.0017: real time      1.0091
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5633: real time      1.5741

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) : 0.2021530E-05  (-0.4811488E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0562911 magnetization 

  free energy =  -0.180100978685E+04  energy without entropy=  -0.180100903653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6807: real time      0.6847
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00978685 eV

  energy  without entropy=    -1801.00903653  energy(sigma->0) =    -1801.00941169
 
 d Force =-0.1152957E-01[-0.617E-01, 0.387E-01]  d Energy =-0.1135788E-01-0.172E-03
 d Force =-0.2933199E+01[-0.320E+01,-0.267E+01]  d Ewald  =-0.2933143E+01-0.557E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.356587    1.007263
  FORCE total and by dimension   17.446302    3.556025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.009787  see above
  kinetic energy EKIN   =        11.788013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.221773 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.3592: real time      0.4149
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.53 KBytes
  max/ min on nodes  :       7015.73       4328.54

    ORTHCH:  cpu time      0.3504: real time      0.3523
     LOOP+:  cpu time     11.4760: real time     11.6117


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9173: real time      3.9423
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0482: real time      4.0740

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1707536E-01  (-0.2491995E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0538560 magnetization 

  free energy =  -0.180099271351E+04  energy without entropy=  -0.180099217171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3525: real time      0.3546
  RMM-DIIS:  cpu time      1.1932: real time      1.2016
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8160: real time      1.8288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1580233E-02  (-0.1713340E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0543198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.180099429374E+04  energy without entropy=  -0.180099372392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0737
    SETDIJ:  cpu time      0.0260: real time      0.0261
    EDDIAG:  cpu time      0.3763: real time      0.3784
  RMM-DIIS:  cpu time      1.6997: real time      1.7113
    ORTHCH:  cpu time      0.1356: real time      0.1361
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3737: real time      2.3890

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3642014E-03  (-0.3793641E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0543465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470  0.6470

  free energy =  -0.180099465794E+04  energy without entropy=  -0.180099409802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3435: real time      0.3456
  RMM-DIIS:  cpu time      0.9737: real time      0.9807
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5286: real time      1.5389

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1213025E-04  (-0.4445931E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0543465 magnetization 

  free energy =  -0.180099467007E+04  energy without entropy=  -0.180099411129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6781: real time      0.6824
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99467007 eV

  energy  without entropy=    -1800.99411129  energy(sigma->0) =    -1800.99439068
 
 d Force =-0.1533029E-01[-0.665E-01, 0.358E-01]  d Energy =-0.1511678E-01-0.214E-03
 d Force =-0.3034464E+01[-0.330E+01,-0.276E+01]  d Ewald  =-0.3034395E+01-0.695E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.229815    1.002429
  FORCE total and by dimension   17.362578    3.531489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.994670  see above
  kinetic energy EKIN   =        11.772506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.222164 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.3394: real time      0.3729
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135951.60 KBytes
  max/ min on nodes  :       7015.04       4328.48

    ORTHCH:  cpu time      0.3389: real time      0.3409
     LOOP+:  cpu time     11.4729: real time     11.6189


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8016: real time      3.8261
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9332: real time      3.9587

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2416610E-01  (-0.2555137E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0518794 magnetization 

  free energy =  -0.180097049184E+04  energy without entropy=  -0.180097004637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0662
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.1923: real time      1.2007
    ORTHCH:  cpu time      0.1791: real time      0.1798
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8545: real time      1.8729

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638366E-02  (-0.1848362E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0521920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676

  free energy =  -0.180097213021E+04  energy without entropy=  -0.180097169183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4128: real time      0.4154
  RMM-DIIS:  cpu time      1.4314: real time      1.4416
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1143: real time      2.1286

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3678012E-03  (-0.3848223E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0524795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  0.7089  0.7089

  free energy =  -0.180097249801E+04  energy without entropy=  -0.180097205404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3467: real time      0.3491
  RMM-DIIS:  cpu time      1.0610: real time      1.0695
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6324

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.5840913E-05  (-0.5201242E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0524795 magnetization 

  free energy =  -0.180097250385E+04  energy without entropy=  -0.180097206058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6804: real time      0.6844
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.97250385 eV

  energy  without entropy=    -1800.97206058  energy(sigma->0) =    -1800.97228222
 
 d Force =-0.2239975E-01[-0.745E-01, 0.297E-01]  d Energy =-0.2216622E-01-0.234E-03
 d Force =-0.3139894E+01[-0.341E+01,-0.287E+01]  d Ewald  =-0.3139813E+01-0.814E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.053262    0.998254
  FORCE total and by dimension   17.290260    3.675547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.972504  see above
  kinetic energy EKIN   =        11.749947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.222557 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.3319: real time      0.3818
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135940.56 KBytes
  max/ min on nodes  :       7014.12       4329.15

    ORTHCH:  cpu time      0.3415: real time      0.3436
     LOOP+:  cpu time     11.2308: real time     11.3627


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7815: real time      3.8058
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9127: real time      3.9378

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3439615E-01  (-0.2222902E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0505774 magnetization 

  free energy =  -0.180093810185E+04  energy without entropy=  -0.180093771871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1963: real time      1.2051
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8146: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608942E-02  (-0.1876857E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0511675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863

  free energy =  -0.180093971079E+04  energy without entropy=  -0.180093930775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4901: real time      1.5004
    ORTHCH:  cpu time      0.1873: real time      0.1888
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1574: real time      2.1721

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4308881E-03  (-0.4433036E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0513056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  0.8191  0.8191

  free energy =  -0.180094014168E+04  energy without entropy=  -0.180093974695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.0330: real time      1.0405
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5962: real time      1.6071

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.3884343E-06  (-0.5596901E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0513056 magnetization 

  free energy =  -0.180094014207E+04  energy without entropy=  -0.180093975127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7166: real time      0.7210
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94014207 eV

  energy  without entropy=    -1800.93975127  energy(sigma->0) =    -1800.93994667
 
 d Force =-0.3254447E-01[-0.855E-01, 0.204E-01]  d Energy =-0.3236178E-01-0.183E-03
 d Force =-0.3246389E+01[-0.352E+01,-0.297E+01]  d Ewald  =-0.3246310E+01-0.788E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.858484    0.995402
  FORCE total and by dimension   17.240877    3.786619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.940142  see above
  kinetic energy EKIN   =        11.717291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.222851 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.3300: real time      0.3832
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135930.44 KBytes
  max/ min on nodes  :       7013.89       4328.95

    ORTHCH:  cpu time      0.3369: real time      0.3389
     LOOP+:  cpu time     11.2163: real time     11.3613


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8830: real time      3.9084
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0135: real time      4.0399

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4665393E-01  (-0.2413820E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0492919 magnetization 

  free energy =  -0.180089348775E+04  energy without entropy=  -0.180089311153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0834
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.1892: real time      1.1992
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8314: real time      1.8451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1605788E-02  (-0.1808762E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0494692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6843
  0.6843

  free energy =  -0.180089509354E+04  energy without entropy=  -0.180089471871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.5046: real time      1.5207
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1234: real time      2.1431

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4027102E-03  (-0.4142777E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0497268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7220
  0.7220  0.7220

  free energy =  -0.180089549625E+04  energy without entropy=  -0.180089511853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3829: real time      0.3854
  RMM-DIIS:  cpu time      1.0857: real time      1.0932
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6917

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.7853727E-05  (-0.5079812E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0497268 magnetization 

  free energy =  -0.180089550411E+04  energy without entropy=  -0.180089512752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6822
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89550411 eV

  energy  without entropy=    -1800.89512752  energy(sigma->0) =    -1800.89531581
 
 d Force =-0.4486110E-01[-0.982E-01, 0.848E-02]  d Energy =-0.4463797E-01-0.223E-03
 d Force =-0.3348745E+01[-0.362E+01,-0.307E+01]  d Ewald  =-0.3348681E+01-0.640E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.934544    0.994951
  FORCE total and by dimension   17.233064    3.861773
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.895504  see above
  kinetic energy EKIN   =        11.672399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223105 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.835
 mean temperature <T/S>/<1/S>  :   304.835

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.3499: real time      0.3988
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.02 KBytes
  max/ min on nodes  :       7012.91       4329.66

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.3701: real time     11.5204


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.9519: real time      3.9769
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0822: real time      4.1080

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5951864E-01  (-0.2455488E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0485238 magnetization 

  free energy =  -0.180083597761E+04  energy without entropy=  -0.180083558509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0632
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.4259: real time      0.4290
  RMM-DIIS:  cpu time      1.2310: real time      1.2396
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9272: real time      1.9429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1574676E-02  (-0.1677103E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0486592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.180083755229E+04  energy without entropy=  -0.180083715264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.4182: real time      1.4283
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0385: real time      2.0522

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3628642E-03  (-0.3705616E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0487512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847  0.6847

  free energy =  -0.180083791515E+04  energy without entropy=  -0.180083751937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3437: real time      0.3458
  RMM-DIIS:  cpu time      0.9964: real time      1.0041
    ORTHCH:  cpu time      0.1384: real time      0.1392
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5761: real time      1.5873

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1955211E-04  (-0.4799116E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0487512 magnetization 

  free energy =  -0.180083793470E+04  energy without entropy=  -0.180083754025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6767: real time      0.6809
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83793470 eV

  energy  without entropy=    -1800.83754025  energy(sigma->0) =    -1800.83773748
 
 d Force =-0.5780121E-01[-0.111E+00,-0.445E-02]  d Energy =-0.5756940E-01-0.232E-03
 d Force =-0.3440187E+01[-0.371E+01,-0.317E+01]  d Ewald  =-0.3440145E+01-0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0805


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.966788    0.997074
  FORCE total and by dimension   17.269820    3.894883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.837935  see above
  kinetic energy EKIN   =        11.614660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223274 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3287: real time      0.3829
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135924.22 KBytes
  max/ min on nodes  :       7010.77       4329.80

    ORTHCH:  cpu time      0.3366: real time      0.3385
     LOOP+:  cpu time     11.3218: real time     11.4542


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9338: real time      3.9717
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0658: real time      4.1046

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7153284E-01  (-0.2003688E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0476478 magnetization 

  free energy =  -0.180076638231E+04  energy without entropy=  -0.180076594703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3484: real time      0.3523
  RMM-DIIS:  cpu time      1.1911: real time      1.2025
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8088: real time      1.8255

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1639054E-02  (-0.1795226E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0474377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.180076802136E+04  energy without entropy=  -0.180076758975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.4258: real time      1.4363
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0450: real time      2.0592

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4306001E-03  (-0.4419601E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0474393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  0.6968  0.6968

  free energy =  -0.180076845196E+04  energy without entropy=  -0.180076801992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0800
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.0418: real time      1.0490
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6352

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.1127453E-04  (-0.5160999E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0474393 magnetization 

  free energy =  -0.180076846324E+04  energy without entropy=  -0.180076803124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6854: real time      0.6895
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76846324 eV

  energy  without entropy=    -1800.76803124  energy(sigma->0) =    -1800.76824724
 
 d Force =-0.6976326E-01[-0.123E+00,-0.169E-01]  d Energy =-0.6947146E-01-0.292E-03
 d Force =-0.3513064E+01[-0.378E+01,-0.324E+01]  d Ewald  =-0.3513050E+01-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.946654    1.001725
  FORCE total and by dimension   17.350387    3.877004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.768463  see above
  kinetic energy EKIN   =        11.545049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223414 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3453: real time      0.3586
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.90 KBytes
  max/ min on nodes  :       7010.20       4330.60

    ORTHCH:  cpu time      0.3410: real time      0.3430
     LOOP+:  cpu time     11.2503: real time     11.3943


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      3.7472: real time      3.7721
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8792: real time      3.9051

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8111620E-01  (-0.2717795E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0466449 magnetization 

  free energy =  -0.180068733576E+04  energy without entropy=  -0.180068685583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.1908: real time      1.2006
    ORTHCH:  cpu time      0.1393: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677716E-02  (-0.1829910E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0464801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.180068901348E+04  energy without entropy=  -0.180068853018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.4262: real time      1.4365
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0446: real time      2.0585

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4211312E-03  (-0.4270943E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0464197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  0.7720  0.7720

  free energy =  -0.180068943461E+04  energy without entropy=  -0.180068895425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0770
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.0491: real time      1.0572
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6380

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1610847E-04  (-0.5631213E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0464197 magnetization 

  free energy =  -0.180068945072E+04  energy without entropy=  -0.180068897066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6756: real time      0.6798
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.68945072 eV

  energy  without entropy=    -1800.68897066  energy(sigma->0) =    -1800.68921069
 
 d Force =-0.7919979E-01[-0.131E+00,-0.272E-01]  d Energy =-0.7901252E-01-0.187E-03
 d Force =-0.3559873E+01[-0.382E+01,-0.330E+01]  d Ewald  =-0.3559874E+01 0.105E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.002290    1.008531
  FORCE total and by dimension   17.468266    3.807739
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.689451  see above
  kinetic energy EKIN   =        11.466076
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223375 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3859: real time      0.3969
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135922.59 KBytes
  max/ min on nodes  :       7009.79       4331.43

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.1116: real time     11.2024


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.1351: real time      4.2063
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2618: real time      4.3340

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8659721E-01  (-0.2558044E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0452137 magnetization 

  free energy =  -0.180060283740E+04  energy without entropy=  -0.180060231312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.1887: real time      1.1981
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8248

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593952E-02  (-0.1753986E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0450159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350

  free energy =  -0.180060443135E+04  energy without entropy=  -0.180060390710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.4221: real time      1.4327
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0414: real time      2.0555

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4032292E-03  (-0.4109545E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0449733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426  0.7426

  free energy =  -0.180060483458E+04  energy without entropy=  -0.180060430924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.0501: real time      1.0575
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6224

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.1088913E-04  (-0.5216944E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0449733 magnetization 

  free energy =  -0.180060484547E+04  energy without entropy=  -0.180060432078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0714: real time      0.0717
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6813: real time      0.6853
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.60484547 eV

  energy  without entropy=    -1800.60432078  energy(sigma->0) =    -1800.60458312
 
 d Force =-0.8481524E-01[-0.136E+00,-0.340E-01]  d Energy =-0.8460525E-01-0.210E-03
 d Force =-0.3574094E+01[-0.383E+01,-0.332E+01]  d Ewald  =-0.3574114E+01 0.202E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.1119


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.073643    1.016578
  FORCE total and by dimension   17.607643    3.682306
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.604845  see above
  kinetic energy EKIN   =        11.381532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223314 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3282: real time      0.3904
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135918.86 KBytes
  max/ min on nodes  :       7011.05       4330.72

    ORTHCH:  cpu time      0.3417: real time      0.3437
     LOOP+:  cpu time     11.4601: real time     11.6635


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.7800: real time      3.8041
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9114: real time      3.9364

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.8762903E-01  (-0.2579429E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0437532 magnetization 

  free energy =  -0.180051720554E+04  energy without entropy=  -0.180051665679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3524: real time      0.3548
  RMM-DIIS:  cpu time      1.2210: real time      1.2301
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8440: real time      1.8569

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518683E-02  (-0.1639642E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0436047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.180051872423E+04  energy without entropy=  -0.180051817396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3454: real time      0.3479
  RMM-DIIS:  cpu time      1.4254: real time      1.4358
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0410: real time      2.0552

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3749454E-03  (-0.3778874E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0436271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  0.7951  0.7951

  free energy =  -0.180051909917E+04  energy without entropy=  -0.180051855062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0911
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3470: real time      0.3493
  RMM-DIIS:  cpu time      1.0007: real time      1.0078
    ORTHCH:  cpu time      0.1375: real time      0.1380
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5901: real time      1.6004

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.1963825E-04  (-0.5186221E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0436271 magnetization 

  free energy =  -0.180051911881E+04  energy without entropy=  -0.180051856999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6772: real time      0.6813
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51911881 eV

  energy  without entropy=    -1800.51856999  energy(sigma->0) =    -1800.51884440
 
 d Force =-0.8592862E-01[-0.136E+00,-0.362E-01]  d Energy =-0.8572666E-01-0.202E-03
 d Force =-0.3551360E+01[-0.380E+01,-0.330E+01]  d Ewald  =-0.3551396E+01 0.360E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.098980    1.024876
  FORCE total and by dimension   17.751377    3.505650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.519119  see above
  kinetic energy EKIN   =        11.295884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223235 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3315: real time      0.3796
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135926.85 KBytes
  max/ min on nodes  :       7010.38       4332.30

    ORTHCH:  cpu time      0.3375: real time      0.3396
     LOOP+:  cpu time     11.0869: real time     11.2336


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7840: real time      3.8082
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9110: real time      3.9360

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8378224E-01  (-0.2278797E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0420224 magnetization 

  free energy =  -0.180043531693E+04  energy without entropy=  -0.180043478120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3458: real time      0.3478
  RMM-DIIS:  cpu time      1.2599: real time      1.2726
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8770: real time      1.8932

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1426788E-02  (-0.1544994E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0417592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850

  free energy =  -0.180043674372E+04  energy without entropy=  -0.180043621037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4687: real time      1.4821
    ORTHCH:  cpu time      0.1573: real time      0.1580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1062: real time      2.1233

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3621372E-03  (-0.3626876E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0417428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193  0.7193

  free energy =  -0.180043710586E+04  energy without entropy=  -0.180043657121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0852
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.3954: real time      0.3976
  RMM-DIIS:  cpu time      0.9875: real time      0.9945
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6345

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1930737E-04  (-0.4420362E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0417428 magnetization 

  free energy =  -0.180043712517E+04  energy without entropy=  -0.180043659016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6847
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43712517 eV

  energy  without entropy=    -1800.43659016  energy(sigma->0) =    -1800.43685766
 
 d Force =-0.8220638E-01[-0.130E+00,-0.339E-01]  d Energy =-0.8199364E-01-0.213E-03
 d Force =-0.3489577E+01[-0.373E+01,-0.325E+01]  d Ewald  =-0.3489619E+01 0.426E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.076424    1.032669
  FORCE total and by dimension   17.886345    3.329825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.437125  see above
  kinetic energy EKIN   =        11.213934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223191 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3481: real time      0.3587
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135925.19 KBytes
  max/ min on nodes  :       7010.39       4331.74

    ORTHCH:  cpu time      0.3383: real time      0.3401
     LOOP+:  cpu time     11.2371: real time     11.3498


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.7954: real time      3.8194
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9278: real time      3.9527

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7549060E-01  (-0.2457863E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0398859 magnetization 

  free energy =  -0.180036161526E+04  energy without entropy=  -0.180036113770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.2246: real time      1.2357
    ORTHCH:  cpu time      0.1559: real time      0.1566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8862: real time      1.9011

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1438271E-02  (-0.1488138E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0396687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.180036305353E+04  energy without entropy=  -0.180036257519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.4208: real time      1.4318
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0397: real time      2.0542

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3338640E-03  (-0.3333132E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0396180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147  0.6147

  free energy =  -0.180036338739E+04  energy without entropy=  -0.180036290921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3474: real time      0.3497
  RMM-DIIS:  cpu time      0.9812: real time      0.9884
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5410: real time      1.5516

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3167460E-04  (-0.4264201E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0396180 magnetization 

  free energy =  -0.180036341907E+04  energy without entropy=  -0.180036294045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6839
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36341907 eV

  energy  without entropy=    -1800.36294045  energy(sigma->0) =    -1800.36317976
 
 d Force =-0.7396859E-01[-0.121E+00,-0.267E-01]  d Energy =-0.7370610E-01-0.262E-03
 d Force =-0.3389182E+01[-0.363E+01,-0.315E+01]  d Ewald  =-0.3389227E+01 0.446E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.009889    1.039371
  FORCE total and by dimension   18.002430    3.235768
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.363419  see above
  kinetic energy EKIN   =        11.140173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223246 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3287: real time      0.3824
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135916.80 KBytes
  max/ min on nodes  :       7008.85       4329.89

    ORTHCH:  cpu time      0.3333: real time      0.3351
     LOOP+:  cpu time     11.0893: real time     11.2327


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8629: real time      3.8870
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9943: real time      4.0193

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6390760E-01  (-0.2339175E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0371227 magnetization 

  free energy =  -0.180029947979E+04  energy without entropy=  -0.180029908869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.3409: real time      0.3431
  RMM-DIIS:  cpu time      1.1977: real time      1.2074
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8242

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1603982E-02  (-0.1675425E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0370192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.180030108377E+04  energy without entropy=  -0.180030069523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.4439: real time      1.4542
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0633: real time      2.0773

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4215405E-03  (-0.4223370E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0369053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037  0.6037

  free energy =  -0.180030150531E+04  energy without entropy=  -0.180030111663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      0.9987: real time      1.0061
    ORTHCH:  cpu time      0.1413: real time      0.1419
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5614: real time      1.5722

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3028235E-04  (-0.4625653E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0369053 magnetization 

  free energy =  -0.180030153559E+04  energy without entropy=  -0.180030114633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6759: real time      0.6855
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30153559 eV

  energy  without entropy=    -1800.30114633  energy(sigma->0) =    -1800.30134096
 
 d Force =-0.6211890E-01[-0.108E+00,-0.158E-01]  d Energy =-0.6188347E-01-0.235E-03
 d Force =-0.3253113E+01[-0.348E+01,-0.302E+01]  d Ewald  =-0.3253153E+01 0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.904179    1.044362
  FORCE total and by dimension   18.088872    3.107521
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.301536  see above
  kinetic energy EKIN   =        11.078188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223348 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3322: real time      0.3772
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135918.66 KBytes
  max/ min on nodes  :       7009.28       4329.98

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.1329: real time     11.2575


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      4.0791: real time      4.1073
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2078: real time      4.2369

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4967268E-01  (-0.2786175E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0339610 magnetization 

  free energy =  -0.180025183263E+04  energy without entropy=  -0.180025154668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.1906: real time      1.1990
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610899E-02  (-0.1698630E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0339265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.180025344353E+04  energy without entropy=  -0.180025316124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3452: real time      0.3473
  RMM-DIIS:  cpu time      1.4395: real time      1.4501
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0539: real time      2.0680

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4393702E-03  (-0.4393319E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0338842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975  0.6975

  free energy =  -0.180025388290E+04  energy without entropy=  -0.180025360083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      0.9930: real time      1.0002
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5539: real time      1.5645

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2524489E-04  (-0.4937655E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0338842 magnetization 

  free energy =  -0.180025390815E+04  energy without entropy=  -0.180025362482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6753: real time      0.6794
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25390815 eV

  energy  without entropy=    -1800.25362482  energy(sigma->0) =    -1800.25376649
 
 d Force =-0.4787201E-01[-0.938E-01,-0.196E-02]  d Energy =-0.4762744E-01-0.245E-03
 d Force =-0.3086407E+01[-0.331E+01,-0.286E+01]  d Ewald  =-0.3086446E+01 0.393E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.765808    1.047530
  FORCE total and by dimension   18.143746    2.951162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.253908  see above
  kinetic energy EKIN   =        11.030366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223542 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3333: real time      0.3758
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135923.66 KBytes
  max/ min on nodes  :       7010.48       4331.44

    ORTHCH:  cpu time      0.3323: real time      0.3344
     LOOP+:  cpu time     11.3202: real time     11.4411


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.9977: real time      4.0233
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1344: real time      4.1610

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3404712E-01  (-0.2386071E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0304567 magnetization 

  free energy =  -0.180021983579E+04  energy without entropy=  -0.180021964969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3542: real time      0.3565
  RMM-DIIS:  cpu time      1.2254: real time      1.2341
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8506: real time      1.8631

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338077E-02  (-0.1446439E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0304657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.180022117387E+04  energy without entropy=  -0.180022099024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3540: real time      0.3561
  RMM-DIIS:  cpu time      1.4842: real time      1.4945
    ORTHCH:  cpu time      0.1429: real time      0.1436
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1119: real time      2.1258

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3453945E-03  (-0.3498753E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0303901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7476
  0.7476  0.7476

  free energy =  -0.180022151926E+04  energy without entropy=  -0.180022133513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0725
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      0.9736: real time      0.9863
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5494: real time      1.5655

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1317090E-04  (-0.4495860E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0303901 magnetization 

  free energy =  -0.180022153243E+04  energy without entropy=  -0.180022134783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6795: real time      0.6835
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22153243 eV

  energy  without entropy=    -1800.22134783  energy(sigma->0) =    -1800.22144013
 
 d Force =-0.3259962E-01[-0.783E-01, 0.131E-01]  d Energy =-0.3237572E-01-0.224E-03
 d Force =-0.2895564E+01[-0.312E+01,-0.267E+01]  d Ewald  =-0.2895606E+01 0.423E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.602940    1.048862
  FORCE total and by dimension   18.166828    2.772118
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.221532  see above
  kinetic energy EKIN   =        10.997731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.223801 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.763
 mean temperature <T/S>/<1/S>  :   291.763

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3447: real time      0.3915
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135924.40 KBytes
  max/ min on nodes  :       7009.67       4333.34

    ORTHCH:  cpu time      0.3397: real time      0.3417
     LOOP+:  cpu time     11.3630: real time     11.4910


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7993: real time      3.8236
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9319: real time      3.9571

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1888688E-01  (-0.1522562E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0266024 magnetization 

  free energy =  -0.180020263238E+04  energy without entropy=  -0.180020252425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1191: real time      0.1197
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3502: real time      0.3530
  RMM-DIIS:  cpu time      1.1899: real time      1.1981
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8704: real time      1.8830

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1102242E-02  (-0.1198859E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0266035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000

  free energy =  -0.180020373462E+04  energy without entropy=  -0.180020362741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.4410: real time      1.4511
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.1068: real time      0.1072
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1124: real time      2.1262

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3005402E-03  (-0.3067702E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0265974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  0.7805  0.7805

  free energy =  -0.180020403516E+04  energy without entropy=  -0.180020392792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0663
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3524: real time      0.3548
  RMM-DIIS:  cpu time      0.9411: real time      0.9526
    ORTHCH:  cpu time      0.1376: real time      0.1381
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5122: real time      1.5273

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.8358060E-05  (-0.3629695E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0265974 magnetization 

  free energy =  -0.180020404352E+04  energy without entropy=  -0.180020393603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7054: real time      0.7095
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20404352 eV

  energy  without entropy=    -1800.20393603  energy(sigma->0) =    -1800.20398977
 
 d Force =-0.1770244E-01[-0.637E-01, 0.283E-01]  d Energy =-0.1748891E-01-0.214E-03
 d Force =-0.2687852E+01[-0.291E+01,-0.247E+01]  d Ewald  =-0.2687888E+01 0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.419597    1.048564
  FORCE total and by dimension   18.161663    2.573680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.204044  see above
  kinetic energy EKIN   =        10.979916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.224128 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3659: real time      0.4076
    FEWALD:  cpu time      0.0073: real time      0.0075

 real space projection operators:
  total allocation   :     135924.77 KBytes
  max/ min on nodes  :       7006.96       4331.85

    ORTHCH:  cpu time      0.4457: real time      0.4478
     LOOP+:  cpu time     11.2961: real time     11.4260


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.8646: real time      3.8890
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9931: real time      4.0183

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5551700E-02  (-0.1767212E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0218665 magnetization 

  free energy =  -0.180019848346E+04  energy without entropy=  -0.180019842645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      1.1929: real time      1.2014
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8188: real time      1.8311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1097406E-02  (-0.1194850E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0222396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101

  free energy =  -0.180019958087E+04  energy without entropy=  -0.180019952407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4169: real time      1.4274
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0350: real time      2.0492

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.2775874E-03  (-0.2787162E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0223131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  0.7451  0.7451

  free energy =  -0.180019985846E+04  energy without entropy=  -0.180019980156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      0.9741: real time      0.9838
    ORTHCH:  cpu time      0.1362: real time      0.1375
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5590: real time      1.5726

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.1306786E-04  (-0.3389398E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0223131 magnetization 

  free energy =  -0.180019987152E+04  energy without entropy=  -0.180019981462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.7148: real time      0.7191
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19987152 eV

  energy  without entropy=    -1800.19981462  energy(sigma->0) =    -1800.19984307
 
 d Force =-0.4323995E-02[-0.506E-01, 0.420E-01]  d Energy =-0.4171996E-02-0.152E-03
 d Force =-0.2470695E+01[-0.269E+01,-0.225E+01]  d Ewald  =-0.2470735E+01 0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.224882    1.046878
  FORCE total and by dimension   18.132454    2.623367
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.199872  see above
  kinetic energy EKIN   =        10.975408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.224463 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3344: real time      0.3741
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135927.63 KBytes
  max/ min on nodes  :       7006.41       4333.88

    ORTHCH:  cpu time      0.3367: real time      0.3385
     LOOP+:  cpu time     11.1448: real time     11.2627


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.1463: real time      4.1798
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2764: real time      4.3109

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5168614E-02  (-0.1374545E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0170077 magnetization 

  free energy =  -0.180020502707E+04  energy without entropy=  -0.180020499924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      1.1925: real time      1.2010
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0583: real time      0.0585
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8174: real time      1.8306

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1154760E-02  (-0.1211797E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0176409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.180020618183E+04  energy without entropy=  -0.180020615410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3420: real time      0.3442
  RMM-DIIS:  cpu time      1.4352: real time      1.4455
    ORTHCH:  cpu time      0.1340: real time      0.1347
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0489: real time      2.0629

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3252607E-03  (-0.3291506E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0178645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400  0.6400

  free energy =  -0.180020650709E+04  energy without entropy=  -0.180020647925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3484: real time      0.3508
  RMM-DIIS:  cpu time      0.9061: real time      0.9125
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4652: real time      1.4752

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) :-0.1922572E-04  (-0.3041984E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0178645 magnetization 

  free energy =  -0.180020652632E+04  energy without entropy=  -0.180020649843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6774: real time      0.6817
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20652632 eV

  energy  without entropy=    -1800.20649843  energy(sigma->0) =    -1800.20651237
 
 d Force = 0.6522332E-02[-0.405E-01, 0.536E-01]  d Energy = 0.6654792E-02-0.132E-03
 d Force =-0.2251417E+01[-0.248E+01,-0.203E+01]  d Ewald  =-0.2251453E+01 0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.291626    1.044252
  FORCE total and by dimension   18.086975    2.700977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.206526  see above
  kinetic energy EKIN   =        10.981699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.224827 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3472: real time      0.3589
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.62 KBytes
  max/ min on nodes  :       7005.66       4336.04

    ORTHCH:  cpu time      0.3378: real time      0.3399
     LOOP+:  cpu time     11.3248: real time     11.4218


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0581
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.9229: real time      3.9476
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0717: real time      0.0719
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0709: real time      4.0966

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1257904E-01  (-0.1811610E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0125864 magnetization 

  free energy =  -0.180021908613E+04  energy without entropy=  -0.180021907292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0625
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3791: real time      0.3814
  RMM-DIIS:  cpu time      1.2566: real time      1.2650
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9056: real time      1.9191

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1227936E-02  (-0.1285880E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0130583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6564
  0.6564

  free energy =  -0.180022031407E+04  energy without entropy=  -0.180022030078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3491: real time      0.3515
  RMM-DIIS:  cpu time      1.4834: real time      1.4945
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1026: real time      2.1175

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3203705E-03  (-0.3268790E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0132047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867  0.5867

  free energy =  -0.180022063444E+04  energy without entropy=  -0.180022062114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3611: real time      0.3633
  RMM-DIIS:  cpu time      1.0146: real time      1.0215
    ORTHCH:  cpu time      0.1339: real time      0.1345
       DOS:  cpu time      0.0073: real time      0.0073
    --------------------------------------------
      LOOP:  cpu time      1.5874: real time      1.5977

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2018500E-04  (-0.3499399E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0132047 magnetization 

  free energy =  -0.180022065462E+04  energy without entropy=  -0.180022064135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0560
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      1.2817: real time      1.2891
    FORCOR:  cpu time      0.6430: real time      0.6447
    FORHAR:  cpu time      0.2321: real time      0.2326
    MIXING:  cpu time      0.1199: real time      0.1201
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22065462 eV

  energy  without entropy=    -1800.22064135  energy(sigma->0) =    -1800.22064799
 
 d Force = 0.1396014E-01[-0.339E-01, 0.618E-01]  d Energy = 0.1412831E-01-0.168E-03
 d Force =-0.2036406E+01[-0.227E+01,-0.181E+01]  d Ewald  =-0.2036440E+01 0.347E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.5881: real time      0.5899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.364580    1.040892
  FORCE total and by dimension   18.028782    2.758322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.220655  see above
  kinetic energy EKIN   =        10.995390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.225265 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.3475: real time      0.3592
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.43 KBytes
  max/ min on nodes  :       7005.21       4339.46

    ORTHCH:  cpu time      0.3379: real time      0.3399
     LOOP+:  cpu time     13.3383: real time     13.4382


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      4.0515: real time      4.0775
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1826: real time      4.2096

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1631869E-01  (-0.1741967E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0079852 magnetization 

  free energy =  -0.180023695313E+04  energy without entropy=  -0.180023694697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.1881: real time      1.2014
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8092: real time      1.8262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1130829E-02  (-0.1193366E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0084675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816

  free energy =  -0.180023808396E+04  energy without entropy=  -0.180023807785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0785
    SETDIJ:  cpu time      0.0308: real time      0.0309
    EDDIAG:  cpu time      0.3613: real time      0.3658
  RMM-DIIS:  cpu time      1.4315: real time      1.4417
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1033: real time      2.1203

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.2839049E-03  (-0.2916311E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0086751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449  0.6449

  free energy =  -0.180023836787E+04  energy without entropy=  -0.180023836175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      0.9621: real time      0.9687
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5238: real time      1.5338

 eigenvalue-minimisations  :  1102
 total energy-change (2. order) :-0.1149940E-04  (-0.3252676E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0086751 magnetization 

  free energy =  -0.180023837937E+04  energy without entropy=  -0.180023837323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6781: real time      0.6820
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23837937 eV

  energy  without entropy=    -1800.23837323  energy(sigma->0) =    -1800.23837630
 
 d Force = 0.1754281E-01[-0.312E-01, 0.663E-01]  d Energy = 0.1772474E-01-0.182E-03
 d Force =-0.1830688E+01[-0.206E+01,-0.160E+01]  d Ewald  =-0.1830723E+01 0.349E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.401069    1.037152
  FORCE total and by dimension   17.963995    2.785894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.238379  see above
  kinetic energy EKIN   =        11.012644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.225735 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.3304: real time      0.3824
    FEWALD:  cpu time      0.0078: real time      0.0107

 real space projection operators:
  total allocation   :     135932.10 KBytes
  max/ min on nodes  :       7001.55       4341.73

    ORTHCH:  cpu time      0.3360: real time      0.3379
     LOOP+:  cpu time     11.3168: real time     11.4560


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0518: real time      4.0772
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0551: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1801: real time      4.2065

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1594698E-01  (-0.1414303E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0036078 magnetization 

  free energy =  -0.180025431485E+04  energy without entropy=  -0.180025431200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      1.1904: real time      1.2004
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8086: real time      1.8222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1077344E-02  (-0.1198217E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0038393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6033
  0.6033

  free energy =  -0.180025539219E+04  energy without entropy=  -0.180025538932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0851
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.4328: real time      1.4427
    ORTHCH:  cpu time      0.1425: real time      0.1431
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0768: real time      2.0903

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.2871819E-03  (-0.3020197E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0038734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  0.7564  0.7564

  free energy =  -0.180025567938E+04  energy without entropy=  -0.180025567650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      0.9175: real time      0.9242
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4794: real time      1.4894

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.7394934E-05  (-0.3359980E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0038734 magnetization 

  free energy =  -0.180025567198E+04  energy without entropy=  -0.180025566913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6746: real time      0.6848
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25567198 eV

  energy  without entropy=    -1800.25566913  energy(sigma->0) =    -1800.25567055
 
 d Force = 0.1712174E-01[-0.324E-01, 0.667E-01]  d Energy = 0.1729262E-01-0.171E-03
 d Force =-0.1638365E+01[-0.188E+01,-0.140E+01]  d Ewald  =-0.1638404E+01 0.382E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.461147    1.033160
  FORCE total and by dimension   17.894861    2.791950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.255672  see above
  kinetic energy EKIN   =        11.029467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.226205 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.3839: real time      0.4272
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135936.12 KBytes
  max/ min on nodes  :       7000.64       4342.76

    ORTHCH:  cpu time      0.3578: real time      0.3597
     LOOP+:  cpu time     11.3131: real time     11.4363


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0684: real time      4.0944
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1971: real time      4.2240

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1121973E-01  (-0.1876498E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9987096 magnetization 

  free energy =  -0.180026689911E+04  energy without entropy=  -0.180026689776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0636
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.1969: real time      1.2049
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8146: real time      1.8302

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1163116E-02  (-0.1286743E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9993531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.180026806222E+04  energy without entropy=  -0.180026806090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3421: real time      0.3443
  RMM-DIIS:  cpu time      1.4340: real time      1.4442
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0475: real time      2.0614

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3077093E-03  (-0.3150971E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9995919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  0.7549  0.7549

  free energy =  -0.180026836993E+04  energy without entropy=  -0.180026836861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      0.9970: real time      1.0037
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0101: real time      0.0101
    --------------------------------------------
      LOOP:  cpu time      1.5648: real time      1.5749

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.5655107E-05  (-0.3724606E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -31.9995919 magnetization 

  free energy =  -0.180026837559E+04  energy without entropy=  -0.180026837425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6756: real time      0.6797
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26837559 eV

  energy  without entropy=    -1800.26837425  energy(sigma->0) =    -1800.26837492
 
 d Force = 0.1253804E-01[-0.380E-01, 0.631E-01]  d Energy = 0.1270361E-01-0.166E-03
 d Force =-0.1461529E+01[-0.170E+01,-0.122E+01]  d Ewald  =-0.1461568E+01 0.388E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.754228    1.029297
  FORCE total and by dimension   17.827954    2.769858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.268376  see above
  kinetic energy EKIN   =        11.041715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.226660 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.3795: real time      0.4466
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.05 KBytes
  max/ min on nodes  :       7001.31       4342.39

    ORTHCH:  cpu time      0.3656: real time      0.3677
     LOOP+:  cpu time     11.4176: real time     11.5649


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8624: real time      3.8871
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9947: real time      4.0203

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2169083E-02  (-0.1628752E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9946710 magnetization 

  free energy =  -0.180027053901E+04  energy without entropy=  -0.180027053838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4078: real time      0.4107
  RMM-DIIS:  cpu time      1.2017: real time      1.2111
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8778: real time      1.8916

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1349576E-02  (-0.1489340E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9951819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756

  free energy =  -0.180027188859E+04  energy without entropy=  -0.180027188794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0860
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3522: real time      0.3546
  RMM-DIIS:  cpu time      1.4383: real time      1.4486
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0603: real time      2.1004

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.3918111E-03  (-0.4001830E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9953650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.180027228040E+04  energy without entropy=  -0.180027227975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      0.9616: real time      0.9683
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5213: real time      1.5313

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1123366E-04  (-0.4088273E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -31.9953650 magnetization 

  free energy =  -0.180027229164E+04  energy without entropy=  -0.180027229099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0582
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6807: real time      0.6847
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27229164 eV

  energy  without entropy=    -1800.27229099  energy(sigma->0) =    -1800.27229131
 
 d Force = 0.3762764E-02[-0.477E-01, 0.552E-01]  d Energy = 0.3916049E-02-0.153E-03
 d Force =-0.1300580E+01[-0.155E+01,-0.105E+01]  d Ewald  =-0.1300621E+01 0.409E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.998609    1.025694
  FORCE total and by dimension   17.765536    2.719221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.272292  see above
  kinetic energy EKIN   =        11.045208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227084 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.3460: real time      0.3581
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135932.08 KBytes
  max/ min on nodes  :       7000.33       4344.18

    ORTHCH:  cpu time      0.3367: real time      0.3389
     LOOP+:  cpu time     11.1740: real time     11.3182


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8210: real time      3.8464
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9527: real time      3.9791

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1044858E-01  (-0.2250918E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9911424 magnetization 

  free energy =  -0.180026183182E+04  energy without entropy=  -0.180026183149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3683: real time      0.3705
  RMM-DIIS:  cpu time      1.2105: real time      1.2190
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8476: real time      1.8597

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1313202E-02  (-0.1435142E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9916032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  0.7387

  free energy =  -0.180026314502E+04  energy without entropy=  -0.180026314470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0620
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.4639: real time      1.4769
    ORTHCH:  cpu time      0.1613: real time      0.1620
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1024: real time      2.1219

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3607159E-03  (-0.3597914E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9917181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751  0.6751

  free energy =  -0.180026350574E+04  energy without entropy=  -0.180026350541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      0.9733: real time      0.9804
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5356: real time      1.5459

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2170197E-04  (-0.4103807E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -31.9917181 magnetization 

  free energy =  -0.180026352744E+04  energy without entropy=  -0.180026352711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6752: real time      0.6795
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26352744 eV

  energy  without entropy=    -1800.26352711  energy(sigma->0) =    -1800.26352728
 
 d Force =-0.8909634E-02[-0.612E-01, 0.434E-01]  d Energy =-0.8764198E-02-0.145E-03
 d Force =-0.1154339E+01[-0.141E+01,-0.903E+00]  d Ewald  =-0.1154387E+01 0.487E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.190823    1.022772
  FORCE total and by dimension   17.714936    2.745515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.263527  see above
  kinetic energy EKIN   =        11.036067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227460 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.3466: real time      0.3585
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135933.54 KBytes
  max/ min on nodes  :       6997.93       4345.09

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.1522: real time     11.2504


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7604: real time      3.7853
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.8964: real time      3.9222

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2634891E-01  (-0.1996459E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9880159 magnetization 

  free energy =  -0.180023715682E+04  energy without entropy=  -0.180023715665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.2508: real time      1.2594
    ORTHCH:  cpu time      0.1422: real time      0.1428
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8752: real time      1.8875

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1307623E-02  (-0.1413992E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9884121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.6742

  free energy =  -0.180023846445E+04  energy without entropy=  -0.180023846427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.4521: real time      1.4638
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0709: real time      2.0862

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3362642E-03  (-0.3410377E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9885191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325  0.6325

  free energy =  -0.180023880071E+04  energy without entropy=  -0.180023880054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      0.9537: real time      1.0055
    ORTHCH:  cpu time      0.1404: real time      0.1433
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.5206: real time      1.5780

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2135673E-04  (-0.4220025E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9885191 magnetization 

  free energy =  -0.180023882207E+04  energy without entropy=  -0.180023882189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6821: real time      0.6860
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23882207 eV

  energy  without entropy=    -1800.23882189  energy(sigma->0) =    -1800.23882198
 
 d Force =-0.2495326E-01[-0.779E-01, 0.280E-01]  d Energy =-0.2470537E-01-0.248E-03
 d Force =-0.1019757E+01[-0.127E+01,-0.766E+00]  d Ewald  =-0.1019811E+01 0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.329391    1.020841
  FORCE total and by dimension   17.681477    2.860852
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.238822  see above
  kinetic energy EKIN   =        11.010935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227887 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   284.894
 mean temperature <T/S>/<1/S>  :   284.894

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.3442: real time      0.3902
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135929.77 KBytes
  max/ min on nodes  :       6998.33       4349.11

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.0822: real time     11.2506


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9761: real time      4.0023
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1044: real time      4.1320

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4482327E-01  (-0.1794340E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9858019 magnetization 

  free energy =  -0.180019397744E+04  energy without entropy=  -0.180019397734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.1926: real time      1.2009
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8113: real time      1.8233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1206598E-02  (-0.1329888E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9859111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.180019518404E+04  energy without entropy=  -0.180019518395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.4197: real time      1.4303
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0383: real time      2.0524

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3244772E-03  (-0.3300125E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9858771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  0.7333  0.7333

  free energy =  -0.180019550852E+04  energy without entropy=  -0.180019550842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3427: real time      0.3451
  RMM-DIIS:  cpu time      0.9616: real time      0.9687
    ORTHCH:  cpu time      0.1349: real time      0.1355
       DOS:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.5157: real time      1.5262

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1052033E-04  (-0.3883378E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9858771 magnetization 

  free energy =  -0.180019551904E+04  energy without entropy=  -0.180019551894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0543
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6752: real time      0.6793
    FORCOR:  cpu time      0.1030: real time      0.1033
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19551904 eV

  energy  without entropy=    -1800.19551894  energy(sigma->0) =    -1800.19551899
 
 d Force =-0.4352503E-01[-0.969E-01, 0.984E-02]  d Energy =-0.4330303E-01-0.222E-03
 d Force =-0.8921876E+00[-0.115E+01,-0.637E+00]  d Ewald  =-0.8922466E+00 0.590E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.409239    1.020382
  FORCE total and by dimension   17.673535    2.930750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.195519  see above
  kinetic energy EKIN   =        10.967298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228221 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3307: real time      0.3826
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.14 KBytes
  max/ min on nodes  :       6994.60       4351.08

    ORTHCH:  cpu time      0.3372: real time      0.3393
     LOOP+:  cpu time     11.1891: real time     11.3169


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.2662: real time      4.2922
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.3960: real time      4.4229

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6486805E-01  (-0.1615158E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9841358 magnetization 

  free energy =  -0.180013064046E+04  energy without entropy=  -0.180013064041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3513: real time      0.3539
  RMM-DIIS:  cpu time      1.1920: real time      1.2010
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8285

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1365504E-02  (-0.1514200E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9841119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602

  free energy =  -0.180013200597E+04  energy without entropy=  -0.180013200592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      1.4362: real time      1.4465
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0645: real time      0.0658
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0625: real time      2.0775

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.3873907E-03  (-0.3954041E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9839726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  0.7375  0.7375

  free energy =  -0.180013239336E+04  energy without entropy=  -0.180013239331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0634
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      0.9909: real time      0.9980
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5562: real time      1.5695

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.9906667E-05  (-0.4359596E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9839726 magnetization 

  free energy =  -0.180013240327E+04  energy without entropy=  -0.180013240321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6831
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13240327 eV

  energy  without entropy=    -1800.13240321  energy(sigma->0) =    -1800.13240324
 
 d Force =-0.6335007E-01[-0.117E+00,-0.100E-01]  d Energy =-0.6311577E-01-0.234E-03
 d Force =-0.7658151E+00[-0.102E+01,-0.511E+00]  d Ewald  =-0.7658799E+00 0.648E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.435481    1.021539
  FORCE total and by dimension   17.693571    2.959424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132403  see above
  kinetic energy EKIN   =        10.903916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228487 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3465: real time      0.3587
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135932.73 KBytes
  max/ min on nodes  :       6994.80       4351.38

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.5484: real time     11.6627


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      4.0012: real time      4.0424
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1325: real time      4.1746

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8480741E-01  (-0.2027913E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9829997 magnetization 

  free energy =  -0.180004758595E+04  energy without entropy=  -0.180004758592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0838
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3457: real time      0.3490
  RMM-DIIS:  cpu time      1.1942: real time      1.2025
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8460

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1333852E-02  (-0.1448506E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9828330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.180004891980E+04  energy without entropy=  -0.180004891977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.4807: real time      1.4915
    ORTHCH:  cpu time      0.1347: real time      0.1353
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1017: real time      2.1162

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.3784795E-03  (-0.3821997E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9826431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.180004929828E+04  energy without entropy=  -0.180004929825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      0.9837: real time      0.9915
    ORTHCH:  cpu time      0.1422: real time      0.1429
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5591

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.1714942E-04  (-0.4458799E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9826431 magnetization 

  free energy =  -0.180004931543E+04  energy without entropy=  -0.180004931540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6785: real time      0.6829
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04931543 eV

  energy  without entropy=    -1800.04931540  energy(sigma->0) =    -1800.04931541
 
 d Force =-0.8328844E-01[-0.137E+00,-0.301E-01]  d Energy =-0.8308784E-01-0.201E-03
 d Force =-0.6337696E+00[-0.886E+00,-0.382E+00]  d Ewald  =-0.6338459E+00 0.763E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.412591    1.024753
  FORCE total and by dimension   17.749236    2.951671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.049315  see above
  kinetic energy EKIN   =        10.820687
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228629 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3460: real time      0.3575
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.50 KBytes
  max/ min on nodes  :       6995.02       4352.32

    ORTHCH:  cpu time      0.3320: real time      0.3341
     LOOP+:  cpu time     11.3236: real time     11.4328


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8650: real time      3.8897
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9937: real time      4.0192

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1034746E+00  (-0.2486914E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9825199 magnetization 

  free energy =  -0.179994582367E+04  energy without entropy=  -0.179994582365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3505: real time      0.3525
  RMM-DIIS:  cpu time      1.1910: real time      1.1999
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8276

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1360910E-02  (-0.1482826E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9823320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6759
  0.6759

  free energy =  -0.179994718458E+04  energy without entropy=  -0.179994718456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3538
  RMM-DIIS:  cpu time      1.4254: real time      1.4355
    ORTHCH:  cpu time      0.1751: real time      0.1764
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0836: real time      2.0982

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3412334E-03  (-0.3446451E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9821849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.179994752581E+04  energy without entropy=  -0.179994752579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3483: real time      0.3504
  RMM-DIIS:  cpu time      0.9800: real time      0.9924
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5404: real time      1.5562

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1714812E-04  (-0.4265022E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9821849 magnetization 

  free energy =  -0.179994754296E+04  energy without entropy=  -0.179994754294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0558
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      0.7455: real time      0.7498
    FORCOR:  cpu time      0.1282: real time      0.1312
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94754296 eV

  energy  without entropy=    -1799.94754294  energy(sigma->0) =    -1799.94754295
 
 d Force =-0.1019994E+00[-0.155E+00,-0.494E-01]  d Energy =-0.1017725E+00-0.227E-03
 d Force =-0.4889340E+00[-0.736E+00,-0.242E+00]  d Ewald  =-0.4890118E+00 0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.340449    1.029837
  FORCE total and by dimension   17.837305    3.095150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.947543  see above
  kinetic energy EKIN   =        10.718837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228706 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3558: real time      0.3691
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135944.02 KBytes
  max/ min on nodes  :       6992.42       4351.27

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.2737: real time     11.3740


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9200: real time      3.9452
       DOS:  cpu time      0.0063: real time      0.0064
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0528: real time      4.0789

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1193090E+00  (-0.1560124E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9826079 magnetization 

  free energy =  -0.179982821684E+04  energy without entropy=  -0.179982821683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3550: real time      0.3573
  RMM-DIIS:  cpu time      1.1898: real time      1.1983
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8258

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1277197E-02  (-0.1379858E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9824105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.179982949404E+04  energy without entropy=  -0.179982949403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.4376: real time      1.4483
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0614: real time      2.0757

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.3771254E-03  (-0.3826551E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9823037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656  0.6656

  free energy =  -0.179982987117E+04  energy without entropy=  -0.179982987115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4121: real time      0.4144
  RMM-DIIS:  cpu time      0.9479: real time      0.9549
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5711: real time      1.5816

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.1643557E-04  (-0.3838509E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9823037 magnetization 

  free energy =  -0.179982988760E+04  energy without entropy=  -0.179982988759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7810: real time      0.7855
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82988760 eV

  energy  without entropy=    -1799.82988759  energy(sigma->0) =    -1799.82988760
 
 d Force =-0.1178755E+00[-0.169E+00,-0.663E-01]  d Energy =-0.1176554E+00-0.220E-03
 d Force =-0.3244707E+00[-0.566E+00,-0.831E-01]  d Ewald  =-0.3245525E+00 0.818E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.228111    1.036804
  FORCE total and by dimension   17.957967    3.312687
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.829888  see above
  kinetic energy EKIN   =        10.601202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228686 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3347: real time      0.3737
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.74 KBytes
  max/ min on nodes  :       6992.35       4354.21

    ORTHCH:  cpu time      0.3399: real time      0.3419
     LOOP+:  cpu time     11.3060: real time     11.4220


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9408: real time      3.9678
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0689: real time      4.0969

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1310685E+00  (-0.2474811E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9838348 magnetization 

  free energy =  -0.179969880271E+04  energy without entropy=  -0.179969880270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3520: real time      0.3540
  RMM-DIIS:  cpu time      1.1935: real time      1.2019
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432094E-02  (-0.1582491E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9834302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882

  free energy =  -0.179970023480E+04  energy without entropy=  -0.179970023479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3450: real time      0.3472
  RMM-DIIS:  cpu time      1.4296: real time      1.4399
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0438: real time      2.0578

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3732579E-03  (-0.3760686E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9831842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7458
  0.7458  0.7458

  free energy =  -0.179970060806E+04  energy without entropy=  -0.179970060805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3464: real time      0.3485
  RMM-DIIS:  cpu time      1.0031: real time      1.0101
    ORTHCH:  cpu time      0.1438: real time      0.1447
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5644: real time      1.5749

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1529983E-04  (-0.4744384E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9831842 magnetization 

  free energy =  -0.179970062336E+04  energy without entropy=  -0.179970062335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6815: real time      0.6855
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.70062336 eV

  energy  without entropy=    -1799.70062335  energy(sigma->0) =    -1799.70062335
 
 d Force =-0.1294689E+00[-0.180E+00,-0.793E-01]  d Energy =-0.1292642E+00-0.205E-03
 d Force =-0.1342447E+00[-0.368E+00, 0.997E-01]  d Ewald  =-0.1343349E+00 0.902E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.085842    1.045290
  FORCE total and by dimension   18.104949    3.513772
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.700623  see above
  kinetic energy EKIN   =        10.472046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228577 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3313: real time      0.3946
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.07 KBytes
  max/ min on nodes  :       6992.42       4355.60

    ORTHCH:  cpu time      0.3403: real time      0.3422
     LOOP+:  cpu time     11.2001: real time     11.3429


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9076: real time      3.9326
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0358: real time      4.0618

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1370799E+00  (-0.2076196E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9854930 magnetization 

  free energy =  -0.179956352813E+04  energy without entropy=  -0.179956352812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1159: real time      0.1165
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.3441: real time      0.3462
  RMM-DIIS:  cpu time      1.2342: real time      1.2426
    ORTHCH:  cpu time      0.1827: real time      0.1863
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0768: real time      0.0778
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9709: real time      1.9866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1268654E-02  (-0.1375232E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9848880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662

  free energy =  -0.179956479678E+04  energy without entropy=  -0.179956479678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0687
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4817: real time      0.4876
  RMM-DIIS:  cpu time      1.5419: real time      1.5547
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.3017: real time      2.3224

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3325402E-03  (-0.3341374E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9845034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357  0.7357

  free energy =  -0.179956512932E+04  energy without entropy=  -0.179956512932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      0.9526: real time      0.9595
    ORTHCH:  cpu time      0.1362: real time      0.1370
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.5134: real time      1.5239

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.1746032E-04  (-0.4028041E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9845034 magnetization 

  free energy =  -0.179956514678E+04  energy without entropy=  -0.179956514678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6774: real time      0.6814
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56514678 eV

  energy  without entropy=    -1799.56514678  energy(sigma->0) =    -1799.56514678
 
 d Force =-0.1356610E+00[-0.184E+00,-0.870E-01]  d Energy =-0.1354766E+00-0.184E-03
 d Force = 0.8598567E-01[-0.140E+00, 0.312E+00]  d Ewald  = 0.8589275E-01 0.929E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.924139    1.054916
  FORCE total and by dimension   18.271674    3.695440
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.565147  see above
  kinetic energy EKIN   =        10.336756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228391 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3347: real time      0.3752
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135951.02 KBytes
  max/ min on nodes  :       6992.25       4358.91

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.5275: real time     11.6531


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8751: real time      3.9007
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0034: real time      4.0299

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1369969E+00  (-0.1785481E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9873407 magnetization 

  free energy =  -0.179942813242E+04  energy without entropy=  -0.179942813242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.2076: real time      1.2163
    ORTHCH:  cpu time      0.1419: real time      0.1424
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8509: real time      1.8634

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1324945E-02  (-0.1431802E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9868274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.179942945737E+04  energy without entropy=  -0.179942945737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.4271: real time      1.4374
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0435: real time      2.0573

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3651074E-03  (-0.3703968E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9865568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791  0.6791

  free energy =  -0.179942982248E+04  energy without entropy=  -0.179942982247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0981
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3465: real time      0.3488
  RMM-DIIS:  cpu time      0.9719: real time      0.9788
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5680: real time      1.5784

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1751858E-04  (-0.4299633E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9865568 magnetization 

  free energy =  -0.179942984000E+04  energy without entropy=  -0.179942983999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7887: real time      0.7928
    FORCOR:  cpu time      0.1143: real time      0.1147
    FORHAR:  cpu time      0.0547: real time      0.0548
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42984000 eV

  energy  without entropy=    -1799.42983999  energy(sigma->0) =    -1799.42983999
 
 d Force =-0.1354849E+00[-0.182E+00,-0.887E-01]  d Energy =-0.1353068E+00-0.178E-03
 d Force = 0.3384956E+00[ 0.122E+00, 0.555E+00]  d Ewald  = 0.3384106E+00 0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0809


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.881138    1.064494
  FORCE total and by dimension   18.437585    3.843710
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.429840  see above
  kinetic energy EKIN   =        10.201665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228174 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3863: real time      0.4374
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135939.88 KBytes
  max/ min on nodes  :       6986.59       4358.70

    ORTHCH:  cpu time      0.3894: real time      0.3914
     LOOP+:  cpu time     11.4061: real time     11.5344


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8137: real time      3.8398
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9459: real time      3.9729

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1299508E+00  (-0.1883676E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9899246 magnetization 

  free energy =  -0.179929987171E+04  energy without entropy=  -0.179929987170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3504: real time      0.3528
  RMM-DIIS:  cpu time      1.1928: real time      1.2018
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1190755E-02  (-0.1284869E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9892600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.179930106246E+04  energy without entropy=  -0.179930106246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.4233: real time      1.4345
    ORTHCH:  cpu time      0.1405: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0460: real time      2.0613

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3134056E-03  (-0.3159890E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9888407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  0.7611  0.7611

  free energy =  -0.179930137587E+04  energy without entropy=  -0.179930137586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3496: real time      0.3521
  RMM-DIIS:  cpu time      0.9485: real time      0.9559
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5101: real time      1.5210

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1612750E-04  (-0.3968321E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9888407 magnetization 

  free energy =  -0.179930139199E+04  energy without entropy=  -0.179930139199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6853: real time      0.6896
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30139199 eV

  energy  without entropy=    -1799.30139199  energy(sigma->0) =    -1799.30139199
 
 d Force =-0.1285760E+00[-0.174E+00,-0.835E-01]  d Energy =-0.1284480E+00-0.128E-03
 d Force = 0.6231739E+00[ 0.415E+00, 0.832E+00]  d Ewald  = 0.6230955E+00 0.784E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.007047    1.073446
  FORCE total and by dimension   18.592636    3.958897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.301392  see above
  kinetic energy EKIN   =        10.073477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227915 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3960: real time      0.4077
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.38 KBytes
  max/ min on nodes  :       6986.93       4359.44

    ORTHCH:  cpu time      0.3539: real time      0.3560
     LOOP+:  cpu time     11.1022: real time     11.2117


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      4.1749: real time      4.2028
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.3127: real time      4.3416

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1163167E+00  (-0.1922326E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9927229 magnetization 

  free energy =  -0.179918505922E+04  energy without entropy=  -0.179918505921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0648
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4470: real time      0.4494
  RMM-DIIS:  cpu time      1.2120: real time      1.2209
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9309: real time      1.9465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1144729E-02  (-0.1253601E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9921469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675

  free energy =  -0.179918620394E+04  energy without entropy=  -0.179918620394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.4215: real time      1.4320
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0411: real time      2.0555

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.2883422E-03  (-0.2918926E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9917902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289  0.7289

  free energy =  -0.179918649229E+04  energy without entropy=  -0.179918649228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      0.9550: real time      0.9625
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5167: real time      1.5276

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1202013E-04  (-0.3708210E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9917902 magnetization 

  free energy =  -0.179918650431E+04  energy without entropy=  -0.179918650430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6857
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18650431 eV

  energy  without entropy=    -1799.18650430  energy(sigma->0) =    -1799.18650431
 
 d Force =-0.1150618E+00[-0.158E+00,-0.718E-01]  d Energy =-0.1148877E+00-0.174E-03
 d Force = 0.9365590E+00[ 0.735E+00, 0.114E+01]  d Ewald  = 0.9364878E+00 0.713E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.092544    1.080830
  FORCE total and by dimension   18.720521    4.033310
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.186504  see above
  kinetic energy EKIN   =         9.958760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227744 eV

  maximum distance moved by ions :      0.90E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   271.817
 mean temperature <T/S>/<1/S>  :   271.817

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3984: real time      0.4732
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135940.42 KBytes
  max/ min on nodes  :       6989.54       4357.26

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.5750: real time     11.7326


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8803: real time      3.9062
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0104: real time      4.0372

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9684987E-01  (-0.1891142E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9955255 magnetization 

  free energy =  -0.179908964242E+04  energy without entropy=  -0.179908964242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.1913: real time      1.2038
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0663: real time      0.0666
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8213: real time      1.8377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1135698E-02  (-0.1203180E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9950038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.179909077812E+04  energy without entropy=  -0.179909077811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3804: real time      0.3826
  RMM-DIIS:  cpu time      1.4186: real time      1.4289
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0926: real time      2.1066

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.2834971E-03  (-0.2851344E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9946611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817  0.6817

  free energy =  -0.179909106161E+04  energy without entropy=  -0.179909106161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3485: real time      0.3505
  RMM-DIIS:  cpu time      0.9320: real time      0.9387
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5025

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2014187E-04  (-0.3607659E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9946611 magnetization 

  free energy =  -0.179909108176E+04  energy without entropy=  -0.179909108175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6750: real time      0.6792
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.09108176 eV

  energy  without entropy=    -1799.09108175  energy(sigma->0) =    -1799.09108175
 
 d Force =-0.9557182E-01[-0.137E+00,-0.537E-01]  d Energy =-0.9542255E-01-0.149E-03
 d Force = 0.1272692E+01[ 0.108E+01, 0.147E+01]  d Ewald  = 0.1272635E+01 0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.1133


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.135272    1.085804
  FORCE total and by dimension   18.806679    4.066039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.091082  see above
  kinetic energy EKIN   =         9.863459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227622 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3328: real time      0.3817
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.60 KBytes
  max/ min on nodes  :       6991.42       4356.34

    ORTHCH:  cpu time      0.3372: real time      0.3390
     LOOP+:  cpu time     11.1135: real time     11.2767


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8139: real time      3.8377
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9447: real time      3.9694

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7287303E-01  (-0.1944572E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9982981 magnetization 

  free energy =  -0.179901818859E+04  energy without entropy=  -0.179901818858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.1927: real time      1.2013
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8100: real time      1.8225

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1344719E-02  (-0.1439188E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9981523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.179901953331E+04  energy without entropy=  -0.179901953330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3669: real time      0.3692
  RMM-DIIS:  cpu time      1.4832: real time      1.4939
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1208: real time      2.1351

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.3790364E-03  (-0.3795583E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9980600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729  0.6729

  free energy =  -0.179901991234E+04  energy without entropy=  -0.179901991234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0961
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4132: real time      0.4153
  RMM-DIIS:  cpu time      1.0044: real time      1.0124
    ORTHCH:  cpu time      0.2017: real time      0.2030
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7270: real time      1.7391

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.1908864E-04  (-0.3941102E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9980600 magnetization 

  free energy =  -0.179901993143E+04  energy without entropy=  -0.179901993143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0593
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6819: real time      0.6861
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01993143 eV

  energy  without entropy=    -1799.01993143  energy(sigma->0) =    -1799.01993143
 
 d Force =-0.7130301E-01[-0.112E+00,-0.306E-01]  d Energy =-0.7115032E-01-0.153E-03
 d Force = 0.1623129E+01[ 0.143E+01, 0.181E+01]  d Ewald  = 0.1623090E+01 0.396E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.127817    1.087733
  FORCE total and by dimension   18.840089    4.050443
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.019931  see above
  kinetic energy EKIN   =         9.792327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227604 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3321: real time      0.3822
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135944.42 KBytes
  max/ min on nodes  :       6992.39       4355.85

    ORTHCH:  cpu time      0.3443: real time      0.3464
     LOOP+:  cpu time     11.3158: real time     11.4539


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.8092: real time      3.8334
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9407: real time      3.9658

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4535790E-01  (-0.1964958E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0019637 magnetization 

  free energy =  -0.179897455445E+04  energy without entropy=  -0.179897455444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0636
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3458: real time      0.3478
  RMM-DIIS:  cpu time      1.1951: real time      1.2038
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8276

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1235452E-02  (-0.1328696E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0016228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.179897578990E+04  energy without entropy=  -0.179897578990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      1.4740: real time      1.4845
    ORTHCH:  cpu time      0.1423: real time      0.1430
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0940: real time      2.1081

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.3484353E-03  (-0.3477968E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0013072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486  0.7486

  free energy =  -0.179897613833E+04  energy without entropy=  -0.179897613833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3944: real time      0.3968
  RMM-DIIS:  cpu time      1.0126: real time      1.0196
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6297

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1799364E-04  (-0.3907259E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0013072 magnetization 

  free energy =  -0.179897615633E+04  energy without entropy=  -0.179897615632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6772: real time      0.6814
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.97615633 eV

  energy  without entropy=    -1798.97615632  energy(sigma->0) =    -1798.97615633
 
 d Force =-0.4391994E-01[-0.841E-01,-0.377E-02]  d Energy =-0.4377510E-01-0.145E-03
 d Force = 0.1977539E+01[ 0.179E+01, 0.217E+01]  d Ewald  = 0.1977518E+01 0.210E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.072491    1.086180
  FORCE total and by dimension   18.813183    3.989467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.976156  see above
  kinetic energy EKIN   =         9.748461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227695 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3308: real time      0.3841
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.73 KBytes
  max/ min on nodes  :       6991.80       4356.39

    ORTHCH:  cpu time      0.3383: real time      0.3403
     LOOP+:  cpu time     11.1670: real time     11.3146


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9381: real time      3.9630
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0683: real time      4.0940

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1664445E-01  (-0.1949043E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0048689 magnetization 

  free energy =  -0.179895949388E+04  energy without entropy=  -0.179895949388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1022: real time      0.1028
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3458: real time      0.3481
  RMM-DIIS:  cpu time      1.1928: real time      1.2027
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0586: real time      0.0588
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8528: real time      1.8665

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1100505E-02  (-0.1198363E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0050430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651

  free energy =  -0.179896059439E+04  energy without entropy=  -0.179896059438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.4189: real time      1.4344
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0374: real time      2.0565

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.2874545E-03  (-0.2889731E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0050716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297  0.7297

  free energy =  -0.179896088184E+04  energy without entropy=  -0.179896088184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0618
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      0.9500: real time      0.9569
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5108: real time      1.5230

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.1188838E-04  (-0.3464023E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0050716 magnetization 

  free energy =  -0.179896089373E+04  energy without entropy=  -0.179896089373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6834
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.96089373 eV

  energy  without entropy=    -1798.96089373  energy(sigma->0) =    -1798.96089373
 
 d Force =-0.1541314E-01[-0.554E-01, 0.246E-01]  d Energy =-0.1526260E-01-0.151E-03
 d Force = 0.2324187E+01[ 0.213E+01, 0.251E+01]  d Ewald  = 0.2324184E+01 0.325E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.970019    1.080946
  FORCE total and by dimension   18.722525    3.884377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.960894  see above
  kinetic energy EKIN   =         9.732976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.227918 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3442: real time      0.3595
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.99 KBytes
  max/ min on nodes  :       6991.22       4355.49

    ORTHCH:  cpu time      0.3397: real time      0.3416
     LOOP+:  cpu time     11.1845: real time     11.3003


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9066: real time      3.9316
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0371: real time      4.0629

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1116521E-01  (-0.1677736E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0086367 magnetization 

  free energy =  -0.179897204705E+04  energy without entropy=  -0.179897204705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1070: real time      0.1076
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3639: real time      0.3664
  RMM-DIIS:  cpu time      1.2251: real time      1.2365
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9061: real time      1.9214

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9909056E-03  (-0.1056966E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0086427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.179897303796E+04  energy without entropy=  -0.179897303795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.4316: real time      1.4419
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0526: real time      2.0664

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.2474119E-03  (-0.2499154E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0085124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044  0.7044

  free energy =  -0.179897328537E+04  energy without entropy=  -0.179897328537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0843
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      0.8970: real time      0.9034
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4929

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.1368843E-04  (-0.3070311E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0085124 magnetization 

  free energy =  -0.179897329906E+04  energy without entropy=  -0.179897329905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6770: real time      0.6810
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.97329906 eV

  energy  without entropy=    -1798.97329905  energy(sigma->0) =    -1798.97329906
 
 d Force = 0.1219086E-01[-0.283E-01, 0.527E-01]  d Energy = 0.1240533E-01-0.214E-03
 d Force = 0.2650839E+01[ 0.246E+01, 0.284E+01]  d Ewald  = 0.2650848E+01-0.910E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.821382    1.072423
  FORCE total and by dimension   18.574915    3.736048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.973299  see above
  kinetic energy EKIN   =         9.744979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228320 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3442: real time      0.3564
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135944.14 KBytes
  max/ min on nodes  :       6990.60       4355.45

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.1667: real time     11.2779


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0106: real time      0.0108
     EDDAV:  cpu time      3.8526: real time      3.8772
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9797: real time      4.0053

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3564959E-01  (-0.1779099E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0116254 magnetization 

  free energy =  -0.179900893496E+04  energy without entropy=  -0.179900893495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3643: real time      0.3673
  RMM-DIIS:  cpu time      1.1961: real time      1.2043
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1146756E-02  (-0.1226004E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0122177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.179901008171E+04  energy without entropy=  -0.179901008171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.4579: real time      1.4712
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0779: real time      2.0950

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3137824E-03  (-0.3138108E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0124907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.179901039549E+04  energy without entropy=  -0.179901039549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      0.9485: real time      0.9554
    ORTHCH:  cpu time      0.1474: real time      0.1482
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5223: real time      1.5328

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1723301E-04  (-0.3515986E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0124907 magnetization 

  free energy =  -0.179901041273E+04  energy without entropy=  -0.179901041272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0529: real time      0.0530
    FORNL :  cpu time      0.6776: real time      0.6817
    FORCOR:  cpu time      0.1000: real time      0.1003
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01041273 eV

  energy  without entropy=    -1799.01041272  energy(sigma->0) =    -1799.01041272
 
 d Force = 0.3691917E-01[-0.446E-02, 0.783E-01]  d Energy = 0.3711367E-01-0.194E-03
 d Force = 0.2945951E+01[ 0.275E+01, 0.314E+01]  d Ewald  = 0.2945976E+01-0.256E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.635519    1.060949
  FORCE total and by dimension   18.376174    3.552847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.010413  see above
  kinetic energy EKIN   =         9.781609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.228804 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3352: real time      0.3775
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.09 KBytes
  max/ min on nodes  :       6991.68       4356.38

    ORTHCH:  cpu time      0.3379: real time      0.3399
     LOOP+:  cpu time     11.1300: real time     11.2513


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7992: real time      3.8239
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9328: real time      3.9585

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5563410E-01  (-0.2095950E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0155596 magnetization 

  free energy =  -0.179906602959E+04  energy without entropy=  -0.179906602958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3476: real time      0.3496
  RMM-DIIS:  cpu time      1.1942: real time      1.2029
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8243

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1282411E-02  (-0.1355406E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0160868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418

  free energy =  -0.179906731200E+04  energy without entropy=  -0.179906731199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.4243: real time      1.4344
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0442: real time      2.0580

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.3462120E-03  (-0.3453861E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0162947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710  0.6710

  free energy =  -0.179906765822E+04  energy without entropy=  -0.179906765821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      0.9579: real time      0.9710
    ORTHCH:  cpu time      0.1551: real time      0.1557
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.5375: real time      1.5538

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.2288879E-04  (-0.3958387E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0162947 magnetization 

  free energy =  -0.179906768110E+04  energy without entropy=  -0.179906768110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.7633: real time      0.7680
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06768110 eV

  energy  without entropy=    -1799.06768110  energy(sigma->0) =    -1799.06768110
 
 d Force = 0.5708711E-01[ 0.144E-01, 0.998E-01]  d Energy = 0.5726838E-01-0.181E-03
 d Force = 0.3199037E+01[ 0.299E+01, 0.340E+01]  d Ewald  = 0.3199074E+01-0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.411416    1.047211
  FORCE total and by dimension   18.138226    3.333070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.067681  see above
  kinetic energy EKIN   =         9.838330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.229351 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3263: real time      0.4896
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135940.20 KBytes
  max/ min on nodes  :       6992.77       4355.37

    ORTHCH:  cpu time      0.3351: real time      0.3370
     LOOP+:  cpu time     11.1043: real time     11.3476


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      4.0472: real time      4.0733
       DOS:  cpu time      0.0066: real time      0.0067
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1822: real time      4.2092

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7026301E-01  (-0.1796686E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0192292 magnetization 

  free energy =  -0.179913792122E+04  energy without entropy=  -0.179913792121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.1949: real time      1.2030
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8347: real time      1.8464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1138043E-02  (-0.1212808E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0201077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.179913905927E+04  energy without entropy=  -0.179913905925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.4271: real time      1.4375
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0453: real time      2.0593

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3010992E-03  (-0.3024165E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0205401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799  0.6799

  free energy =  -0.179913936037E+04  energy without entropy=  -0.179913936035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0626
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3422: real time      0.3445
  RMM-DIIS:  cpu time      0.9585: real time      0.9653
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5115: real time      1.5242

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1711387E-04  (-0.3627333E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0205401 magnetization 

  free energy =  -0.179913937748E+04  energy without entropy=  -0.179913937746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0594
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7258: real time      0.7298
    FORCOR:  cpu time      0.1021: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13937748 eV

  energy  without entropy=    -1799.13937746  energy(sigma->0) =    -1799.13937747
 
 d Force = 0.7147980E-01[ 0.272E-01, 0.116E+00]  d Energy = 0.7169638E-01-0.217E-03
 d Force = 0.3401743E+01[ 0.319E+01, 0.362E+01]  d Ewald  = 0.3401793E+01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.157846    1.031930
  FORCE total and by dimension   17.873560    3.084694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.139377  see above
  kinetic energy EKIN   =         9.909398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.229980 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3470: real time      0.3606
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.45 KBytes
  max/ min on nodes  :       6991.77       4355.45

    ORTHCH:  cpu time      0.3383: real time      0.3404
     LOOP+:  cpu time     11.3393: real time     11.4442


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0342: real time      4.0598
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1679: real time      4.1944

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.7825140E-01  (-0.1546780E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0237696 magnetization 

  free energy =  -0.179921761176E+04  energy without entropy=  -0.179921761174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.2274: real time      1.2362
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8477: real time      1.8601

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1080004E-02  (-0.1174922E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0244491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348

  free energy =  -0.179921869177E+04  energy without entropy=  -0.179921869174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.4318: real time      1.4423
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0543: real time      2.0682

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3107799E-03  (-0.3150379E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0246790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7249
  0.7249  0.7249

  free energy =  -0.179921900255E+04  energy without entropy=  -0.179921900252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      0.8919: real time      0.9038
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4799: real time      1.4951

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) :-0.9024210E-05  (-0.3225876E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0246790 magnetization 

  free energy =  -0.179921901157E+04  energy without entropy=  -0.179921901154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6778: real time      0.6819
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21901157 eV

  energy  without entropy=    -1799.21901154  energy(sigma->0) =    -1799.21901156
 
 d Force = 0.7936420E-01[ 0.334E-01, 0.125E+00]  d Energy = 0.7963409E-01-0.270E-03
 d Force = 0.3548423E+01[ 0.333E+01, 0.377E+01]  d Ewald  = 0.3548480E+01-0.563E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.001325    1.016361
  FORCE total and by dimension   17.603885    2.895283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.219012  see above
  kinetic energy EKIN   =         9.988340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.230672 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3354: real time      0.3751
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135948.05 KBytes
  max/ min on nodes  :       6992.82       4354.55

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.2530: real time     11.3724


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8516: real time      3.8771
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9807: real time      4.0071

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7929458E-01  (-0.2262167E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0278821 magnetization 

  free energy =  -0.179929829712E+04  energy without entropy=  -0.179929829707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0617
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3461: real time      0.3484
  RMM-DIIS:  cpu time      1.2016: real time      1.2101
    ORTHCH:  cpu time      0.1774: real time      0.1782
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8567: real time      1.8701

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1208769E-02  (-0.1308117E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0288536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537

  free energy =  -0.179929950589E+04  energy without entropy=  -0.179929950584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.4508: real time      1.4612
    ORTHCH:  cpu time      0.1653: real time      0.1660
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0598: real time      0.0600
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1024: real time      2.1164

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3070992E-03  (-0.3086613E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0293366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7510  0.7510

  free energy =  -0.179929981299E+04  energy without entropy=  -0.179929981294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0706
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.4131: real time      0.4156
  RMM-DIIS:  cpu time      0.9518: real time      0.9624
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5898: real time      1.6048

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1474452E-04  (-0.3905091E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0293366 magnetization 

  free energy =  -0.179929982774E+04  energy without entropy=  -0.179929982768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6837
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29982774 eV

  energy  without entropy=    -1799.29982768  energy(sigma->0) =    -1799.29982771
 
 d Force = 0.8062242E-01[ 0.331E-01, 0.128E+00]  d Energy = 0.8081616E-01-0.194E-03
 d Force = 0.3636109E+01[ 0.341E+01, 0.387E+01]  d Ewald  = 0.3636170E+01-0.604E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.885338    1.001404
  FORCE total and by dimension   17.344827    2.766406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.299828  see above
  kinetic energy EKIN   =        10.068562
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.231266 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   254.776
 mean temperature <T/S>/<1/S>  :   254.776

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3444: real time      0.3900
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.71 KBytes
  max/ min on nodes  :       6992.76       4352.02

    ORTHCH:  cpu time      0.3403: real time      0.3422
     LOOP+:  cpu time     11.2487: real time     11.3747


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.4746: real time      4.5015
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.6045: real time      4.6325

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7450512E-01  (-0.1607317E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0328229 magnetization 

  free energy =  -0.179937431811E+04  energy without entropy=  -0.179937431800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.2392: real time      1.2475
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8627: real time      1.8746

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1081866E-02  (-0.1156765E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0335467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6488
  0.6488

  free energy =  -0.179937539998E+04  energy without entropy=  -0.179937539986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3569: real time      0.3592
  RMM-DIIS:  cpu time      1.4943: real time      1.5067
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0600: real time      0.0602
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1239: real time      2.1399

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.2849234E-03  (-0.2851891E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0338178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798  0.6798

  free energy =  -0.179937568490E+04  energy without entropy=  -0.179937568479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      0.9549: real time      0.9620
    ORTHCH:  cpu time      0.1346: real time      0.1353
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.5173: real time      1.5278

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.1746677E-04  (-0.3365708E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0338178 magnetization 

  free energy =  -0.179937570237E+04  energy without entropy=  -0.179937570225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6785: real time      0.6826
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37570237 eV

  energy  without entropy=    -1799.37570225  energy(sigma->0) =    -1799.37570231
 
 d Force = 0.7570277E-01[ 0.268E-01, 0.125E+00]  d Energy = 0.7587463E-01-0.172E-03
 d Force = 0.3664977E+01[ 0.343E+01, 0.390E+01]  d Ewald  = 0.3665049E+01-0.716E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0905


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.763066    0.987934
  FORCE total and by dimension   17.111527    2.624217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375702  see above
  kinetic energy EKIN   =        10.143912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.231790 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3378: real time      0.3718
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.12 KBytes
  max/ min on nodes  :       6991.95       4349.73

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.8179: real time     11.9429


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9091: real time      3.9341
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0392: real time      4.0651

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6400601E-01  (-0.1881151E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0374315 magnetization 

  free energy =  -0.179943969091E+04  energy without entropy=  -0.179943969054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.1941: real time      1.2025
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8149: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1216456E-02  (-0.1289079E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0383988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.179944090737E+04  energy without entropy=  -0.179944090698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4290: real time      1.4393
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0498: real time      2.0636

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.3119327E-03  (-0.3120106E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0389093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544  0.6544

  free energy =  -0.179944121930E+04  energy without entropy=  -0.179944121892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      0.9531: real time      0.9605
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5167: real time      1.5274

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1969147E-04  (-0.3730279E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0389093 magnetization 

  free energy =  -0.179944123899E+04  energy without entropy=  -0.179944123862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6835
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44123899 eV

  energy  without entropy=    -1799.44123862  energy(sigma->0) =    -1799.44123881
 
 d Force = 0.6537481E-01[ 0.153E-01, 0.115E+00]  d Energy = 0.6553663E-01-0.162E-03
 d Force = 0.3637977E+01[ 0.339E+01, 0.388E+01]  d Ewald  = 0.3638054E+01-0.766E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.686802    0.976923
  FORCE total and by dimension   16.920806    2.525045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.441239  see above
  kinetic energy EKIN   =        10.209010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.232229 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3474: real time      0.3585
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.85 KBytes
  max/ min on nodes  :       6992.46       4349.47

    ORTHCH:  cpu time      0.3405: real time      0.3425
     LOOP+:  cpu time     11.1419: real time     11.2271


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.1218: real time      4.1476
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0843: real time      0.0847
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.2828: real time      4.3095

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4938808E-01  (-0.1538326E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0427363 magnetization 

  free energy =  -0.179949060738E+04  energy without entropy=  -0.179949060533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.3544: real time      0.3565
  RMM-DIIS:  cpu time      1.1942: real time      1.2026
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8214: real time      1.8335

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1254316E-02  (-0.1334949E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0434929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.179949186170E+04  energy without entropy=  -0.179949185965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.4400: real time      1.4505
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0585: real time      2.0728

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.3585671E-03  (-0.3593845E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0437679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941  0.6941

  free energy =  -0.179949222026E+04  energy without entropy=  -0.179949221824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      0.9303: real time      0.9421
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5168: real time      1.5318

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.1914430E-04  (-0.3788497E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0437679 magnetization 

  free energy =  -0.179949223941E+04  energy without entropy=  -0.179949223739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6763: real time      0.6804
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49223941 eV

  energy  without entropy=    -1799.49223739  energy(sigma->0) =    -1799.49223840
 
 d Force = 0.5080614E-01[-0.117E-03, 0.102E+00]  d Energy = 0.5100041E-01-0.194E-03
 d Force = 0.3560428E+01[ 0.331E+01, 0.381E+01]  d Ewald  = 0.3560503E+01-0.753E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.716439    0.968844
  FORCE total and by dimension   16.780867    2.519720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.492239  see above
  kinetic energy EKIN   =        10.259628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.232612 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3345: real time      0.3751
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135932.70 KBytes
  max/ min on nodes  :       6991.04       4345.47

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.3824: real time     11.5027


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9957: real time      4.0205
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1241: real time      4.1497

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3201611E-01  (-0.1955995E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0475081 magnetization 

  free energy =  -0.179952423637E+04  energy without entropy=  -0.179952422576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.1914: real time      1.2002
    ORTHCH:  cpu time      0.1417: real time      0.1423
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1310797E-02  (-0.1412986E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0485741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.179952554717E+04  energy without entropy=  -0.179952553612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.4619: real time      1.4721
    ORTHCH:  cpu time      0.1400: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0780: real time      2.0926

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3510384E-03  (-0.3524175E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0491879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  0.7102  0.7102

  free energy =  -0.179952589821E+04  energy without entropy=  -0.179952588736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3650: real time      0.3672
  RMM-DIIS:  cpu time      0.9620: real time      0.9687
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5391: real time      1.5493

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.1717585E-04  (-0.4122418E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0491879 magnetization 

  free energy =  -0.179952591538E+04  energy without entropy=  -0.179952590480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6780: real time      0.6821
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52591538 eV

  energy  without entropy=    -1799.52590480  energy(sigma->0) =    -1799.52591009
 
 d Force = 0.3349607E-01[-0.178E-01, 0.848E-01]  d Energy = 0.3367598E-01-0.180E-03
 d Force = 0.3439544E+01[ 0.319E+01, 0.369E+01]  d Ewald  = 0.3439620E+01-0.760E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.738029    0.964033
  FORCE total and by dimension   16.697547    2.503166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.525915  see above
  kinetic energy EKIN   =        10.293032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.232883 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3276: real time      0.3927
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135928.64 KBytes
  max/ min on nodes  :       6990.52       4343.15

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.2535: real time     11.3933


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.7905: real time      3.8150
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9203: real time      3.9457

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1364717E-01  (-0.1673650E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0537211 magnetization 

  free energy =  -0.179953954538E+04  energy without entropy=  -0.179953949961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1044: real time      0.1049
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.1884: real time      1.1977
    ORTHCH:  cpu time      0.1408: real time      0.1417
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8512: real time      1.8644

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1211806E-02  (-0.1294595E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0540942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.179954075718E+04  energy without entropy=  -0.179954071193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.4354: real time      1.4456
    ORTHCH:  cpu time      0.1340: real time      0.1346
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0558: real time      2.0697

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.3329099E-03  (-0.3329544E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0541962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.179954109009E+04  energy without entropy=  -0.179954104526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0827
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3629: real time      0.3652
  RMM-DIIS:  cpu time      0.9795: real time      0.9864
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.5552: real time      1.5861

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.2025752E-04  (-0.3916393E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0541962 magnetization 

  free energy =  -0.179954111035E+04  energy without entropy=  -0.179954106551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7323: real time      0.7365
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.54111035 eV

  energy  without entropy=    -1799.54106551  energy(sigma->0) =    -1799.54108793
 
 d Force = 0.1499622E-01[-0.364E-01, 0.664E-01]  d Energy = 0.1519497E-01-0.199E-03
 d Force = 0.3283910E+01[ 0.303E+01, 0.354E+01]  d Ewald  = 0.3283984E+01-0.742E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.752030    0.962489
  FORCE total and by dimension   16.670791    2.477323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.541110  see above
  kinetic energy EKIN   =        10.308030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233080 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3892: real time      0.4017
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135932.57 KBytes
  max/ min on nodes  :       6988.56       4341.48

    ORTHCH:  cpu time      0.3568: real time      0.3588
     LOOP+:  cpu time     11.2135: real time     11.3403


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8226: real time      3.8468
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9507: real time      3.9759

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4473209E-02  (-0.1879020E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0587207 magnetization 

  free energy =  -0.179953661688E+04  energy without entropy=  -0.179953646448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0636
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.1915: real time      1.1996
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1259605E-02  (-0.1364633E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0593838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.179953787649E+04  energy without entropy=  -0.179953772363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3523: real time      0.3544
  RMM-DIIS:  cpu time      1.4282: real time      1.4390
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0496: real time      2.0639

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.3391935E-03  (-0.3390642E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0598077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117  0.7117

  free energy =  -0.179953821568E+04  energy without entropy=  -0.179953806491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      1.0061: real time      1.0131
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5696: real time      1.5800

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.1610375E-04  (-0.3917670E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0598077 magnetization 

  free energy =  -0.179953823179E+04  energy without entropy=  -0.179953808217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6820: real time      0.6859
    FORCOR:  cpu time      0.1173: real time      0.1177
    FORHAR:  cpu time      0.0559: real time      0.0621
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53823179 eV

  energy  without entropy=    -1799.53808217  energy(sigma->0) =    -1799.53815698
 
 d Force =-0.3075690E-02[-0.540E-01, 0.478E-01]  d Energy =-0.2878565E-02-0.197E-03
 d Force = 0.3102575E+01[ 0.285E+01, 0.336E+01]  d Ewald  = 0.3102642E+01-0.671E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.756604    0.963961
  FORCE total and by dimension   16.696295    2.440475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.538232  see above
  kinetic energy EKIN   =        10.305042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233190 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.3488: real time      0.3599
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.68 KBytes
  max/ min on nodes  :       6987.73       4339.10

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.1268: real time     11.2198


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9857: real time      4.0126
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0695: real time      0.0698
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1289: real time      4.1568

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2072906E-01  (-0.1929965E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0647955 magnetization 

  free energy =  -0.179951748663E+04  energy without entropy=  -0.179951708902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.1975: real time      1.2056
    ORTHCH:  cpu time      0.1413: real time      0.1421
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8154: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1248912E-02  (-0.1341871E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0648556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.179951873554E+04  energy without entropy=  -0.179951834879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.4293: real time      1.4394
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0488: real time      2.0624

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3192604E-03  (-0.3188218E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0648270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7378
  0.7378  0.7378

  free energy =  -0.179951905480E+04  energy without entropy=  -0.179951867010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      0.9594: real time      0.9663
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5313

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2013400E-04  (-0.4015597E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0648270 magnetization 

  free energy =  -0.179951907493E+04  energy without entropy=  -0.179951868854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6773: real time      0.6814
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51907493 eV

  energy  without entropy=    -1799.51868854  energy(sigma->0) =    -1799.51888174
 
 d Force =-0.1934764E-01[-0.696E-01, 0.309E-01]  d Energy =-0.1915685E-01-0.191E-03
 d Force = 0.2904798E+01[ 0.265E+01, 0.316E+01]  d Ewald  = 0.2904872E+01-0.742E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.882499    0.968129
  FORCE total and by dimension   16.768483    2.392275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.519075  see above
  kinetic energy EKIN   =        10.285855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233220 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3361: real time      0.3757
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.91 KBytes
  max/ min on nodes  :       6988.05       4336.41

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.2183: real time     11.3341


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7740: real time      3.7977
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.9034: real time      3.9280

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3423077E-01  (-0.2156751E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0698496 magnetization 

  free energy =  -0.179948482403E+04  energy without entropy=  -0.179948403192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3488: real time      0.3513
  RMM-DIIS:  cpu time      1.2129: real time      1.2212
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8329: real time      1.8451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1284223E-02  (-0.1381839E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0701452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666

  free energy =  -0.179948610825E+04  energy without entropy=  -0.179948532308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.5248: real time      1.5355
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1439: real time      2.1582

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3241610E-03  (-0.3223020E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0703480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125  0.7125

  free energy =  -0.179948643241E+04  energy without entropy=  -0.179948565231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      0.9636: real time      0.9758
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5228: real time      1.5383

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2109141E-04  (-0.4066471E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0703480 magnetization 

  free energy =  -0.179948645350E+04  energy without entropy=  -0.179948567526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6835
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.48645350 eV

  energy  without entropy=    -1799.48567526  energy(sigma->0) =    -1799.48606438
 
 d Force =-0.3282678E-01[-0.822E-01, 0.166E-01]  d Energy =-0.3262143E-01-0.205E-03
 d Force = 0.2699087E+01[ 0.245E+01, 0.295E+01]  d Ewald  = 0.2699164E+01-0.764E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.037304    0.974036
  FORCE total and by dimension   16.870801    2.454915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.486454  see above
  kinetic energy EKIN   =        10.253238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233215 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3368: real time      0.3727
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135923.27 KBytes
  max/ min on nodes  :       6986.13       4334.71

    ORTHCH:  cpu time      0.3381: real time      0.3400
     LOOP+:  cpu time     11.1092: real time     11.2505


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      3.7043: real time      3.7281
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.8354: real time      3.8602

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.4447207E-01  (-0.2332323E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0750967 magnetization 

  free energy =  -0.179944196034E+04  energy without entropy=  -0.179944070365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0898
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.2457: real time      1.2544
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8913: real time      1.9062

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1540876E-02  (-0.1623499E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0751306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.179944350121E+04  energy without entropy=  -0.179944223135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.5209: real time      1.5378
    ORTHCH:  cpu time      0.1351: real time      0.1358
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1416: real time      2.1622

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4275878E-03  (-0.4232391E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0751129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938  0.6938

  free energy =  -0.179944392880E+04  energy without entropy=  -0.179944266059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3529: real time      0.3550
  RMM-DIIS:  cpu time      0.9851: real time      0.9947
    ORTHCH:  cpu time      0.1395: real time      0.1400
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5503: real time      1.5631

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3081289E-04  (-0.4799532E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0751129 magnetization 

  free energy =  -0.179944395962E+04  energy without entropy=  -0.179944268857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6774: real time      0.6815
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44395962 eV

  energy  without entropy=    -1799.44268857  energy(sigma->0) =    -1799.44332409
 
 d Force =-0.4269683E-01[-0.910E-01, 0.566E-02]  d Energy =-0.4249389E-01-0.203E-03
 d Force = 0.2492730E+01[ 0.225E+01, 0.273E+01]  d Ewald  = 0.2492794E+01-0.647E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.186716    0.981293
  FORCE total and by dimension   16.996495    2.550278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.443960  see above
  kinetic energy EKIN   =        10.210785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233175 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3293: real time      0.4131
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.00 KBytes
  max/ min on nodes  :       6986.14       4333.15

    ORTHCH:  cpu time      0.3533: real time      0.3553
     LOOP+:  cpu time     11.1312: real time     11.3000


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0751
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      5.2738: real time      5.3024
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      5.4190: real time      5.4485

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5015060E-01  (-0.2526448E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0790965 magnetization 

  free energy =  -0.179939377820E+04  energy without entropy=  -0.179939206024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      1.1929: real time      1.2014
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8146: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1444651E-02  (-0.1537850E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0796882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.179939522285E+04  energy without entropy=  -0.179939344185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.4310: real time      1.4420
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0539: real time      2.0686

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3919395E-03  (-0.3867059E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0799821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241  0.7241

  free energy =  -0.179939561479E+04  energy without entropy=  -0.179939384733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0832
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      0.9762: real time      0.9889
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      1.5640: real time      1.5802

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2574697E-04  (-0.4490301E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0799821 magnetization 

  free energy =  -0.179939564054E+04  energy without entropy=  -0.179939387060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6848: real time      0.6890
    FORCOR:  cpu time      0.1028: real time      0.1031
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39564054 eV

  energy  without entropy=    -1799.39387060  energy(sigma->0) =    -1799.39475557
 
 d Force =-0.4854206E-01[-0.958E-01,-0.124E-02]  d Energy =-0.4831908E-01-0.223E-03
 d Force = 0.2291655E+01[ 0.206E+01, 0.253E+01]  d Ewald  = 0.2291725E+01-0.705E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1053: real time      0.1057


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.326750    0.989135
  FORCE total and by dimension   17.132321    2.629527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.395641  see above
  kinetic energy EKIN   =        10.162497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233144 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   265.029
 mean temperature <T/S>/<1/S>  :   265.029

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3451: real time      0.4100
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135932.95 KBytes
  max/ min on nodes  :       6986.45       4331.05

    ORTHCH:  cpu time      0.3396: real time      0.3416
     LOOP+:  cpu time     12.6025: real time     12.7520


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9565: real time      3.9836
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0863: real time      4.1143

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5200471E-01  (-0.2273236E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0839014 magnetization 

  free energy =  -0.179934361008E+04  energy without entropy=  -0.179934147948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3531: real time      0.3552
  RMM-DIIS:  cpu time      1.1897: real time      1.1982
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8263

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1429464E-02  (-0.1513218E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0839200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6128
  0.6128

  free energy =  -0.179934503955E+04  energy without entropy=  -0.179934284864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.4365: real time      1.4467
    ORTHCH:  cpu time      0.1352: real time      0.1358
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0573: real time      2.0710

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.3993897E-03  (-0.3970272E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0837970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.7151  0.7151

  free energy =  -0.179934543894E+04  energy without entropy=  -0.179934326021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0633
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      0.9779: real time      0.9853
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5427: real time      1.5557

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2673124E-04  (-0.4533701E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0837970 magnetization 

  free energy =  -0.179934546567E+04  energy without entropy=  -0.179934327543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6782: real time      0.6824
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.34546567 eV

  energy  without entropy=    -1799.34327543  energy(sigma->0) =    -1799.34437055
 
 d Force =-0.5040024E-01[-0.968E-01,-0.400E-02]  d Energy =-0.5017487E-01-0.225E-03
 d Force = 0.2100055E+01[ 0.187E+01, 0.233E+01]  d Ewald  = 0.2100119E+01-0.643E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.458227    0.997141
  FORCE total and by dimension   17.270997    2.697578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.345466  see above
  kinetic energy EKIN   =        10.112346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233120 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.4035: real time      0.4173
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135924.50 KBytes
  max/ min on nodes  :       6987.50       4328.45

    ORTHCH:  cpu time      0.3353: real time      0.3372
     LOOP+:  cpu time     11.2709: real time     11.3639


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9386: real time      3.9672
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0722: real time      4.1017

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4995756E-01  (-0.2402249E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0869761 magnetization 

  free energy =  -0.179929548137E+04  energy without entropy=  -0.179929306313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3532: real time      0.3555
  RMM-DIIS:  cpu time      1.1973: real time      1.2063
    ORTHCH:  cpu time      0.1816: real time      0.1822
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0659: real time      0.0663
    MIXING:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      1.8876: real time      1.9005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1395595E-02  (-0.1469196E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0874175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.179929687697E+04  energy without entropy=  -0.179929439679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0119
    EDDIAG:  cpu time      0.3609: real time      0.3631
  RMM-DIIS:  cpu time      1.4464: real time      1.4565
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0827: real time      2.0970

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.3801009E-03  (-0.3746755E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0875570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006  0.7006

  free energy =  -0.179929725707E+04  energy without entropy=  -0.179929479867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3592: real time      0.3613
  RMM-DIIS:  cpu time      0.9902: real time      1.0018
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5761

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2720671E-04  (-0.4240754E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0875570 magnetization 

  free energy =  -0.179929728428E+04  energy without entropy=  -0.179929481361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29728428 eV

  energy  without entropy=    -1799.29481361  energy(sigma->0) =    -1799.29604894
 
 d Force =-0.4837362E-01[-0.938E-01,-0.296E-02]  d Energy =-0.4818139E-01-0.192E-03
 d Force = 0.1920511E+01[ 0.170E+01, 0.214E+01]  d Ewald  = 0.1920570E+01-0.589E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.577928    1.004741
  FORCE total and by dimension   17.402625    2.758503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.297284  see above
  kinetic energy EKIN   =        10.064199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233085 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3320: real time      0.3795
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135935.12 KBytes
  max/ min on nodes  :       6987.45       4329.02

    ORTHCH:  cpu time      0.3370: real time      0.3388
     LOOP+:  cpu time     11.3072: real time     11.4466


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7539: real time      3.7797
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8837: real time      3.9104

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4448765E-01  (-0.2447048E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0900803 magnetization 

  free energy =  -0.179925276942E+04  energy without entropy=  -0.179925022265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.1861: real time      1.1975
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8217: real time      1.8368

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1459996E-02  (-0.1521802E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0900598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.179925422941E+04  energy without entropy=  -0.179925166646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3471: real time      0.3495
  RMM-DIIS:  cpu time      1.5453: real time      1.5556
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1608: real time      2.1749

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3993230E-03  (-0.3930968E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0899785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653  0.6653

  free energy =  -0.179925462874E+04  energy without entropy=  -0.179925206650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3978: real time      0.4016
  RMM-DIIS:  cpu time      1.0294: real time      1.0394
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.6413: real time      1.6563

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3194723E-04  (-0.4427203E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0899785 magnetization 

  free energy =  -0.179925466068E+04  energy without entropy=  -0.179925209015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0380: real time      0.0386
    FORNL :  cpu time      0.6763: real time      0.6806
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25466068 eV

  energy  without entropy=    -1799.25209015  energy(sigma->0) =    -1799.25337542
 
 d Force =-0.4280626E-01[-0.875E-01, 0.187E-02]  d Energy =-0.4262359E-01-0.183E-03
 d Force = 0.1754131E+01[ 0.154E+01, 0.197E+01]  d Ewald  = 0.1754183E+01-0.524E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.677696    1.011561
  FORCE total and by dimension   17.520759    2.916459
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.254661  see above
  kinetic energy EKIN   =        10.021589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233072 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3404: real time      0.3593
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       6986.38       4327.16

    ORTHCH:  cpu time      0.3378: real time      0.3398
     LOOP+:  cpu time     11.2143: real time     11.3175


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7527: real time      3.7768
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8834: real time      3.9084

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3605697E-01  (-0.3004074E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0915683 magnetization 

  free energy =  -0.179921857176E+04  energy without entropy=  -0.179921610430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.1913: real time      1.2007
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8150: real time      1.8281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1497705E-02  (-0.1557109E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0918967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.179922006947E+04  energy without entropy=  -0.179921756098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.1098
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.4583: real time      1.4685
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0757: real time      2.1388

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3739190E-03  (-0.3651110E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0919970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6645
  0.6645  0.6645

  free energy =  -0.179922044339E+04  energy without entropy=  -0.179921795082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.0231: real time      1.0307
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5823: real time      1.5932

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3460287E-04  (-0.4582841E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0919970 magnetization 

  free energy =  -0.179922047799E+04  energy without entropy=  -0.179921798082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22047799 eV

  energy  without entropy=    -1799.21798082  energy(sigma->0) =    -1799.21922941
 
 d Force =-0.3434006E-01[-0.784E-01, 0.974E-02]  d Energy =-0.3418269E-01-0.157E-03
 d Force = 0.1600583E+01[ 0.139E+01, 0.181E+01]  d Ewald  = 0.1600634E+01-0.502E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.752362    1.017306
  FORCE total and by dimension   17.620254    3.047216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.220478  see above
  kinetic energy EKIN   =         9.987402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233076 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3466: real time      0.3588
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.21 KBytes
  max/ min on nodes  :       6986.03       4326.36

    ORTHCH:  cpu time      0.3363: real time      0.3382
     LOOP+:  cpu time     11.0706: real time     11.2070


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.9163: real time      3.9411
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0481: real time      4.0739

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2558248E-01  (-0.2440200E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0929830 magnetization 

  free energy =  -0.179919486091E+04  energy without entropy=  -0.179919259809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3467: real time      0.3490
  RMM-DIIS:  cpu time      1.1936: real time      1.2019
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8228

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1541860E-02  (-0.1605445E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0928255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.179919640277E+04  energy without entropy=  -0.179919419128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.4325: real time      1.4433
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0527: real time      2.0672

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4407891E-03  (-0.4353468E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0927922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359  0.6359

  free energy =  -0.179919684356E+04  energy without entropy=  -0.179919461113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      0.9662: real time      0.9734
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5296: real time      1.5402

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3285313E-04  (-0.4560125E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0927922 magnetization 

  free energy =  -0.179919687641E+04  energy without entropy=  -0.179919464447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6774: real time      0.6819
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19687641 eV

  energy  without entropy=    -1799.19464447  energy(sigma->0) =    -1799.19576044
 
 d Force =-0.2379987E-01[-0.676E-01, 0.200E-01]  d Energy =-0.2360158E-01-0.198E-03
 d Force = 0.1458674E+01[ 0.125E+01, 0.167E+01]  d Ewald  = 0.1458708E+01-0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.802724    1.021955
  FORCE total and by dimension   17.700772    3.150867
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.196876  see above
  kinetic energy EKIN   =         9.963711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233165 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3467: real time      0.3586
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.53 KBytes
  max/ min on nodes  :       6987.33       4324.35

    ORTHCH:  cpu time      0.3395: real time      0.3414
     LOOP+:  cpu time     11.1552: real time     11.2422


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8739: real time      3.8988
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0550: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0030: real time      4.0288

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1382280E-01  (-0.3182381E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0924083 magnetization 

  free energy =  -0.179918302077E+04  energy without entropy=  -0.179918118575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0808
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3852: real time      0.3876
  RMM-DIIS:  cpu time      1.2816: real time      1.2907
    ORTHCH:  cpu time      0.1389: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9556: real time      1.9701

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1677461E-02  (-0.1759444E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0930112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.179918469823E+04  energy without entropy=  -0.179918284500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3535: real time      0.3557
  RMM-DIIS:  cpu time      1.4259: real time      1.4359
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0484: real time      2.0621

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4554247E-03  (-0.4466166E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0932976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  0.7387  0.7387

  free energy =  -0.179918515365E+04  energy without entropy=  -0.179918330559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      0.9771: real time      0.9841
    ORTHCH:  cpu time      0.1407: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5396: real time      1.5501

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3272250E-04  (-0.5158750E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0932976 magnetization 

  free energy =  -0.179918518637E+04  energy without entropy=  -0.179918334120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6815: real time      0.6854
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18518637 eV

  energy  without entropy=    -1799.18334120  energy(sigma->0) =    -1799.18426379
 
 d Force =-0.1193441E-01[-0.556E-01, 0.317E-01]  d Energy =-0.1169004E-01-0.244E-03
 d Force = 0.1326117E+01[ 0.112E+01, 0.153E+01]  d Ewald  = 0.1326142E+01-0.252E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.819407    1.024976
  FORCE total and by dimension   17.753112    3.219926
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.185186  see above
  kinetic energy EKIN   =         9.951832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233354 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3319: real time      0.3831
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135927.69 KBytes
  max/ min on nodes  :       6985.78       4323.83

    ORTHCH:  cpu time      0.3360: real time      0.3380
     LOOP+:  cpu time     11.2476: real time     11.3755


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8182: real time      3.8428
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9496: real time      3.9751

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1193583E-02  (-0.2896040E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0926844 magnetization 

  free energy =  -0.179918396007E+04  energy without entropy=  -0.179918255377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0625
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3508: real time      0.3528
  RMM-DIIS:  cpu time      1.2714: real time      1.2875
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8931: real time      1.9145

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1566280E-02  (-0.1638713E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0925440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133

  free energy =  -0.179918552635E+04  energy without entropy=  -0.179918419537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3528: real time      0.3551
  RMM-DIIS:  cpu time      1.4578: real time      1.4687
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0831: real time      2.0977

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4395222E-03  (-0.4304669E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0926057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.179918596587E+04  energy without entropy=  -0.179918461720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.0052: real time      1.0123
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.5719: real time      1.5824

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.3341066E-04  (-0.4841806E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0926057 magnetization 

  free energy =  -0.179918599928E+04  energy without entropy=  -0.179918464200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6796: real time      0.6838
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18599928 eV

  energy  without entropy=    -1799.18464200  energy(sigma->0) =    -1799.18532064
 
 d Force = 0.5518642E-03[-0.431E-01, 0.442E-01]  d Energy = 0.8129082E-03-0.261E-03
 d Force = 0.1200425E+01[ 0.994E+00, 0.141E+01]  d Ewald  = 0.1200445E+01-0.209E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.803239    1.026610
  FORCE total and by dimension   17.781410    3.253624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.185999  see above
  kinetic energy EKIN   =         9.952392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233608 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3349: real time      0.3744
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135925.07 KBytes
  max/ min on nodes  :       6985.81       4321.82

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.2030: real time     11.3273


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7119: real time      3.7355
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8429: real time      3.8674

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1121520E-01  (-0.3279526E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0911089 magnetization 

  free energy =  -0.179919718107E+04  energy without entropy=  -0.179919629310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      1.1948: real time      1.2030
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1551758E-02  (-0.1605842E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0915667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.179919873283E+04  energy without entropy=  -0.179919785693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.4201: real time      1.4301
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0431: real time      2.0568

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3927368E-03  (-0.3825397E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0918026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.179919912556E+04  energy without entropy=  -0.179919825025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      0.9755: real time      0.9827
    ORTHCH:  cpu time      0.1585: real time      0.1591
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5530: real time      1.5635

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3591389E-04  (-0.4756303E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0918026 magnetization 

  free energy =  -0.179919916148E+04  energy without entropy=  -0.179919828690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7038: real time      0.7081
    FORCOR:  cpu time      0.0996: real time      0.1000
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19916148 eV

  energy  without entropy=    -1799.19828690  energy(sigma->0) =    -1799.19872419
 
 d Force = 0.1291905E-01[-0.309E-01, 0.567E-01]  d Energy = 0.1316220E-01-0.243E-03
 d Force = 0.1079059E+01[ 0.872E+00, 0.129E+01]  d Ewald  = 0.1079066E+01-0.775E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.751193    1.026744
  FORCE total and by dimension   17.783725    3.250029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.199161  see above
  kinetic energy EKIN   =         9.965270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.233891 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3337: real time      0.3763
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135922.39 KBytes
  max/ min on nodes  :       6985.84       4319.79

    ORTHCH:  cpu time      0.3408: real time      0.3427
     LOOP+:  cpu time     10.9845: real time     11.0998


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.0015: real time      4.0284
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1327: real time      4.1605

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2260712E-01  (-0.2695225E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0897628 magnetization 

  free energy =  -0.179922173268E+04  energy without entropy=  -0.179922123827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.3472: real time      0.3494
  RMM-DIIS:  cpu time      1.1945: real time      1.2028
    ORTHCH:  cpu time      0.1375: real time      0.1380
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8132: real time      1.8251

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1506965E-02  (-0.1558869E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0899746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.179922323964E+04  energy without entropy=  -0.179922277405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.4362: real time      1.4472
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0551: real time      2.0696

 eigenvalue-minimisations  :  1827
 total energy-change (2. order) :-0.4320080E-03  (-0.4254729E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0901409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472  0.6472

  free energy =  -0.179922367165E+04  energy without entropy=  -0.179922320259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      0.9599: real time      0.9689
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5239: real time      1.5363

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3304838E-04  (-0.4276139E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0901409 magnetization 

  free energy =  -0.179922370470E+04  energy without entropy=  -0.179922323096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0545: real time      0.0548
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.7164: real time      0.7207
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22370470 eV

  energy  without entropy=    -1799.22323096  energy(sigma->0) =    -1799.22346783
 
 d Force = 0.2430931E-01[-0.200E-01, 0.686E-01]  d Energy = 0.2454322E-01-0.234E-03
 d Force = 0.9594202E+00[ 0.751E+00, 0.117E+01]  d Ewald  = 0.9594290E+00-0.879E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.661543    1.025488
  FORCE total and by dimension   17.761973    3.207841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.223705  see above
  kinetic energy EKIN   =         9.989497
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.234208 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3553: real time      0.3685
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.16 KBytes
  max/ min on nodes  :       6986.38       4318.91

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     11.3087: real time     11.4025


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8004: real time      3.8249
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9294: real time      3.9549

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3201090E-01  (-0.3198591E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0877401 magnetization 

  free energy =  -0.179925568255E+04  energy without entropy=  -0.179925546012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.2261: real time      1.2343
    ORTHCH:  cpu time      0.1598: real time      0.1605
       DOS:  cpu time      0.0041: real time      0.0047
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8684: real time      1.8811

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1698863E-02  (-0.1771802E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0883135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.179925738141E+04  energy without entropy=  -0.179925716334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.4261: real time      1.4369
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0443: real time      2.0589

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4751716E-03  (-0.4662543E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0885619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661  0.6661

  free energy =  -0.179925785658E+04  energy without entropy=  -0.179925763864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      0.9914: real time      1.0049
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5514: real time      1.5682

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3872967E-04  (-0.5175582E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0885619 magnetization 

  free energy =  -0.179925789531E+04  energy without entropy=  -0.179925767710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6817: real time      0.6857
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25789531 eV

  energy  without entropy=    -1799.25767710  energy(sigma->0) =    -1799.25778621
 
 d Force = 0.3388461E-01[-0.111E-01, 0.788E-01]  d Energy = 0.3419061E-01-0.306E-03
 d Force = 0.8392517E+00[ 0.629E+00, 0.105E+01]  d Ewald  = 0.8392542E+00-0.250E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.540098    1.022880
  FORCE total and by dimension   17.716800    3.134436
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.257895  see above
  kinetic energy EKIN   =        10.023261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.234634 eV

  maximum distance moved by ions :      0.91E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   258.821
 mean temperature <T/S>/<1/S>  :   258.821

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3445: real time      0.4001
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135919.44 KBytes
  max/ min on nodes  :       6985.42       4318.56

    ORTHCH:  cpu time      0.3409: real time      0.3428
     LOOP+:  cpu time     11.1139: real time     11.2504


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8222: real time      3.8476
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9520: real time      3.9783

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3964623E-01  (-0.2540374E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0858525 magnetization 

  free energy =  -0.179929750281E+04  energy without entropy=  -0.179929741251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.1963: real time      1.2045
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0576: real time      0.0580
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8190: real time      1.8309

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1451845E-02  (-0.1501693E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0861426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067

  free energy =  -0.179929895465E+04  energy without entropy=  -0.179929886579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.5144: real time      1.5249
    ORTHCH:  cpu time      0.1349: real time      0.1355
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1350: real time      2.1491

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.3960331E-03  (-0.3903719E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0863244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932  0.5932

  free energy =  -0.179929935069E+04  energy without entropy=  -0.179929926105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1413: real time      0.1431
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3945: real time      0.3968
  RMM-DIIS:  cpu time      0.9846: real time      0.9919
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.6730: real time      1.6850

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3435414E-04  (-0.4429134E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0863244 magnetization 

  free energy =  -0.179929938504E+04  energy without entropy=  -0.179929929486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6768: real time      0.6808
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29938504 eV

  energy  without entropy=    -1799.29929486  energy(sigma->0) =    -1799.29933995
 
 d Force = 0.4116800E-01[-0.446E-02, 0.868E-01]  d Energy = 0.4148973E-01-0.322E-03
 d Force = 0.7169331E+00[ 0.503E+00, 0.931E+00]  d Ewald  = 0.7169433E+00-0.103E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.472888    1.019270
  FORCE total and by dimension   17.654275    3.047120
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.299385  see above
  kinetic energy EKIN   =        10.064282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.235103 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3389: real time      0.3562
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135919.66 KBytes
  max/ min on nodes  :       6984.00       4317.37

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.2873: real time     11.3808


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8877: real time      3.9125
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0164: real time      4.0420

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4431604E-01  (-0.1935326E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0831498 magnetization 

  free energy =  -0.179934366673E+04  energy without entropy=  -0.179934363027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      1.2083: real time      1.2174
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8305: real time      1.8433

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.1362962E-02  (-0.1432018E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0838712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5685
  0.5685

  free energy =  -0.179934502969E+04  energy without entropy=  -0.179934499263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3748: real time      0.3771
  RMM-DIIS:  cpu time      1.4529: real time      1.4633
    ORTHCH:  cpu time      0.1363: real time      0.1370
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0971: real time      2.1111

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.3883359E-03  (-0.3889304E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0841964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537  0.6537

  free energy =  -0.179934541803E+04  energy without entropy=  -0.179934538100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0625
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.4209: real time      0.4233
  RMM-DIIS:  cpu time      0.9619: real time      0.9692
    ORTHCH:  cpu time      0.1344: real time      0.1355
       DOS:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6086

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2201365E-04  (-0.3908637E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0841964 magnetization 

  free energy =  -0.179934544004E+04  energy without entropy=  -0.179934540302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7127: real time      0.7173
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.34544004 eV

  energy  without entropy=    -1799.34540302  energy(sigma->0) =    -1799.34542153
 
 d Force = 0.4575047E-01[-0.736E-03, 0.922E-01]  d Energy = 0.4605500E-01-0.305E-03
 d Force = 0.5914560E+00[ 0.374E+00, 0.809E+00]  d Ewald  = 0.5914645E+00-0.859E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.545824    1.014929
  FORCE total and by dimension   17.579082    3.111529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.345440  see above
  kinetic energy EKIN   =        10.109868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.235572 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3486: real time      0.3608
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135913.12 KBytes
  max/ min on nodes  :       6982.55       4316.45

    ORTHCH:  cpu time      0.3427: real time      0.3446
     LOOP+:  cpu time     11.2943: real time     11.3847


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.8549: real time      3.8802
       DOS:  cpu time      0.0048: real time      0.0049
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9883: real time      4.0146

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4584689E-01  (-0.2927183E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0809616 magnetization 

  free energy =  -0.179939126491E+04  energy without entropy=  -0.179939124938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.1908: real time      1.1989
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8258

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1412814E-02  (-0.1505862E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0812206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.179939267773E+04  energy without entropy=  -0.179939266253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3528: real time      0.3549
  RMM-DIIS:  cpu time      1.4306: real time      1.4408
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0530: real time      2.0669

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3745366E-03  (-0.3715425E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0813914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  0.7610  0.7610

  free energy =  -0.179939305226E+04  energy without entropy=  -0.179939303699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      0.9906: real time      0.9979
    ORTHCH:  cpu time      0.1334: real time      0.1420
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5472: real time      1.5658

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2357183E-04  (-0.4628814E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0813914 magnetization 

  free energy =  -0.179939307584E+04  energy without entropy=  -0.179939306046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6784: real time      0.6824
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39307584 eV

  energy  without entropy=    -1799.39306046  energy(sigma->0) =    -1799.39306815
 
 d Force = 0.4735268E-01[ 0.556E-04, 0.946E-01]  d Energy = 0.4763580E-01-0.283E-03
 d Force = 0.4626199E+00[ 0.241E+00, 0.684E+00]  d Ewald  = 0.4626374E+00-0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.608300    1.010167
  FORCE total and by dimension   17.496611    3.166837
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.393076  see above
  kinetic energy EKIN   =        10.157053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.236022 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3263: real time      0.4084
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135914.80 KBytes
  max/ min on nodes  :       6982.67       4315.41

    ORTHCH:  cpu time      0.3387: real time      0.3405
     LOOP+:  cpu time     11.0962: real time     11.2605


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9321: real time      3.9567
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0715: real time      0.0718
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0818: real time      4.1073

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4453133E-01  (-0.2124117E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0780358 magnetization 

  free energy =  -0.179943758360E+04  energy without entropy=  -0.179943757723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4740: real time      0.4768
  RMM-DIIS:  cpu time      1.2345: real time      1.2435
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9791: real time      1.9925

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1273124E-02  (-0.1347388E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0786190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176

  free energy =  -0.179943885672E+04  energy without entropy=  -0.179943885028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      1.4253: real time      1.4354
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0473: real time      2.0611

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3545843E-03  (-0.3527721E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0789706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895  0.6895

  free energy =  -0.179943921131E+04  energy without entropy=  -0.179943920486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      0.9438: real time      0.9576
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5075: real time      1.5245

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2117042E-04  (-0.3847380E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0789706 magnetization 

  free energy =  -0.179943923248E+04  energy without entropy=  -0.179943922606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6811: real time      0.6852
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.43923248 eV

  energy  without entropy=    -1799.43922606  energy(sigma->0) =    -1799.43922927
 
 d Force = 0.4582433E-01[-0.245E-02, 0.941E-01]  d Energy = 0.4615664E-01-0.332E-03
 d Force = 0.3314930E+00[ 0.106E+00, 0.557E+00]  d Ewald  = 0.3315177E+00-0.247E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.658528    1.005507
  FORCE total and by dimension   17.415885    3.211680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.439232  see above
  kinetic energy EKIN   =        10.202721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.236512 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3357: real time      0.3774
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135913.62 KBytes
  max/ min on nodes  :       6982.34       4313.09

    ORTHCH:  cpu time      0.3410: real time      0.3428
     LOOP+:  cpu time     11.3253: real time     11.4487


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8613: real time      3.8861
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9946: real time      4.0203

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3983865E-01  (-0.2370047E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0755272 magnetization 

  free energy =  -0.179947904996E+04  energy without entropy=  -0.179947904735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0982
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.4324: real time      0.4348
  RMM-DIIS:  cpu time      1.2005: real time      1.2091
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9370: real time      1.9527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1419810E-02  (-0.1488950E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0758366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.179948046977E+04  energy without entropy=  -0.179948046723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.4301: real time      1.4410
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0527: real time      2.0672

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.3849956E-03  (-0.3801934E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0760910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179948085476E+04  energy without entropy=  -0.179948085221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.0270: real time      1.0479
    ORTHCH:  cpu time      0.2905: real time      0.2917
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.7405: real time      1.7652

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.2698685E-04  (-0.4183894E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0760910 magnetization 

  free energy =  -0.179948088175E+04  energy without entropy=  -0.179948087918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6776: real time      0.6819
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.48088175 eV

  energy  without entropy=    -1799.48087918  energy(sigma->0) =    -1799.48088047
 
 d Force = 0.4132824E-01[-0.768E-02, 0.903E-01]  d Energy = 0.4164927E-01-0.321E-03
 d Force = 0.1999302E+00[-0.298E-01, 0.430E+00]  d Ewald  = 0.1999741E+00-0.439E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.698690    1.001408
  FORCE total and by dimension   17.344895    3.248311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.480882  see above
  kinetic energy EKIN   =        10.243919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.236963 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3260: real time      0.4003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135905.20 KBytes
  max/ min on nodes  :       6980.97       4312.13

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.4188: real time     11.5857


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.7632: real time      3.7889
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8934: real time      3.9199

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3272734E-01  (-0.2441940E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0725525 magnetization 

  free energy =  -0.179951358210E+04  energy without entropy=  -0.179951358114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.1914: real time      1.2001
    ORTHCH:  cpu time      0.1410: real time      0.1416
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1485330E-02  (-0.1564692E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0730551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682

  free energy =  -0.179951506743E+04  energy without entropy=  -0.179951506648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      1.4274: real time      1.4380
    ORTHCH:  cpu time      0.1412: real time      0.1419
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0498: real time      2.0641

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4173045E-03  (-0.4113439E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0733966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616  0.6616

  free energy =  -0.179951548474E+04  energy without entropy=  -0.179951548378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3518: real time      0.3540
  RMM-DIIS:  cpu time      0.9787: real time      0.9909
    ORTHCH:  cpu time      0.1865: real time      0.1872
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.5911: real time      1.6068

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3080722E-04  (-0.4496921E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0733966 magnetization 

  free energy =  -0.179951551555E+04  energy without entropy=  -0.179951551459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6809: real time      0.6850
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51551555 eV

  energy  without entropy=    -1799.51551459  energy(sigma->0) =    -1799.51551507
 
 d Force = 0.3434468E-01[-0.154E-01, 0.841E-01]  d Energy = 0.3463380E-01-0.289E-03
 d Force = 0.7089539E-01[-0.162E+00, 0.304E+00]  d Ewald  = 0.7094299E-01-0.476E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.726075    0.998338
  FORCE total and by dimension   17.291726    3.272466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.515516  see above
  kinetic energy EKIN   =        10.278173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.237343 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3371: real time      0.3824
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135912.21 KBytes
  max/ min on nodes  :       6981.12       4311.31

    ORTHCH:  cpu time      0.3919: real time      0.3940
     LOOP+:  cpu time     11.1100: real time     11.2376


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      4.4746: real time      4.5012
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.6104: real time      4.6379

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2397386E-01  (-0.2721403E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0701048 magnetization 

  free energy =  -0.179953945860E+04  energy without entropy=  -0.179953945827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0814
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.1893: real time      1.1977
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8304: real time      1.8425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1439609E-02  (-0.1519653E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0703079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.179954089821E+04  energy without entropy=  -0.179954089789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.4204: real time      1.4310
    ORTHCH:  cpu time      0.1374: real time      0.1382
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0556

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3640055E-03  (-0.3606246E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0704793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6685
  0.6685  0.6685

  free energy =  -0.179954126221E+04  energy without entropy=  -0.179954126190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.0244: real time      1.0315
    ORTHCH:  cpu time      0.1225: real time      1.1217
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5689: real time      2.5780

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2745752E-04  (-0.4460950E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0704793 magnetization 

  free energy =  -0.179954128967E+04  energy without entropy=  -0.179954128935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6672: real time      0.6713
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.54128967 eV

  energy  without entropy=    -1799.54128935  energy(sigma->0) =    -1799.54128951
 
 d Force = 0.2543365E-01[-0.248E-01, 0.756E-01]  d Energy = 0.2577413E-01-0.340E-03
 d Force =-0.5159129E-01[-0.287E+00, 0.184E+00]  d Ewald  =-0.5154121E-01-0.501E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.741603    0.996734
  FORCE total and by dimension   17.263937    3.287176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.541290  see above
  kinetic energy EKIN   =        10.303567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.237723 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3454: real time      0.3580
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135913.49 KBytes
  max/ min on nodes  :       6978.42       4311.28

    ORTHCH:  cpu time      0.3800: real time      0.3821
     LOOP+:  cpu time     12.2054: real time     13.2959


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0119
     EDDAV:  cpu time      3.8591: real time      3.8839
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9864: real time      4.0134

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1389021E-01  (-0.2573878E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0672935 magnetization 

  free energy =  -0.179955515242E+04  energy without entropy=  -0.179955515232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.1872: real time      1.1955
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8220

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1463826E-02  (-0.1543433E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0677018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.179955661625E+04  energy without entropy=  -0.179955661615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3541
  RMM-DIIS:  cpu time      1.4236: real time      1.4336
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0442: real time      2.0590

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3749197E-03  (-0.3704377E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0679837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7049
  0.7049  0.7049

  free energy =  -0.179955699117E+04  energy without entropy=  -0.179955699107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      0.9630: real time      0.9763
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5260: real time      1.5427

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2681602E-04  (-0.4463311E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0679837 magnetization 

  free energy =  -0.179955701798E+04  energy without entropy=  -0.179955701789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6825: real time      0.6865
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55701798 eV

  energy  without entropy=    -1799.55701789  energy(sigma->0) =    -1799.55701793
 
 d Force = 0.1539179E-01[-0.351E-01, 0.659E-01]  d Energy = 0.1572831E-01-0.337E-03
 d Force =-0.1627606E+00[-0.399E+00, 0.735E-01]  d Ewald  =-0.1627027E+00-0.580E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0881


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.746116    0.996869
  FORCE total and by dimension   17.266276    3.291748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.557018  see above
  kinetic energy EKIN   =        10.318980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238038 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3342: real time      0.3746
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135912.99 KBytes
  max/ min on nodes  :       6978.20       4311.71

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     11.0768: real time     11.2079


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9743: real time      3.9999
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1036: real time      4.1300

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3277148E-02  (-0.2139328E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0650164 magnetization 

  free energy =  -0.179956026832E+04  energy without entropy=  -0.179956026829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.2452: real time      1.2601
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0558: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8640: real time      1.8827

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.1770846E-02  (-0.1861699E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0651266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5894
  0.5894

  free energy =  -0.179956203916E+04  energy without entropy=  -0.179956203914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4288: real time      0.4311
  RMM-DIIS:  cpu time      1.4369: real time      1.4476
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1340: real time      2.1487

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.5002016E-03  (-0.5016025E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0652286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923  0.6923

  free energy =  -0.179956253936E+04  energy without entropy=  -0.179956253934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      0.9960: real time      1.0093
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5574: real time      1.5740

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3092208E-04  (-0.5157684E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0652286 magnetization 

  free energy =  -0.179956257029E+04  energy without entropy=  -0.179956257026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0559
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6778: real time      0.6819
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56257029 eV

  energy  without entropy=    -1799.56257026  energy(sigma->0) =    -1799.56257027
 
 d Force = 0.5203337E-02[-0.453E-01, 0.557E-01]  d Energy = 0.5552302E-02-0.349E-03
 d Force =-0.2573731E+00[-0.493E+00,-0.213E-01]  d Ewald  =-0.2573071E+00-0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.740878    0.999020
  FORCE total and by dimension   17.303528    3.287629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.562570  see above
  kinetic energy EKIN   =        10.324270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238301 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3327: real time      0.3741
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135916.82 KBytes
  max/ min on nodes  :       6977.13       4309.95

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.3579: real time     11.4885


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8815: real time      3.9081
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0110: real time      4.0386

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5861145E-02  (-0.3208511E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0622934 magnetization 

  free energy =  -0.179955667822E+04  energy without entropy=  -0.179955667821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.2011: real time      1.2165
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8232: real time      1.8422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1630257E-02  (-0.1713594E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0625431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.179955830847E+04  energy without entropy=  -0.179955830847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0814
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4192: real time      1.4296
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0562: real time      2.0729

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4423464E-03  (-0.4368110E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0627938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252  0.7252

  free energy =  -0.179955875082E+04  energy without entropy=  -0.179955875082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      0.9989: real time      1.0060
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.5594: real time      1.5700

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3040918E-04  (-0.5066424E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0627938 magnetization 

  free energy =  -0.179955878123E+04  energy without entropy=  -0.179955878122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0575
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.7146: real time      0.7187
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55878123 eV

  energy  without entropy=    -1799.55878122  energy(sigma->0) =    -1799.55878123
 
 d Force =-0.4114176E-02[-0.545E-01, 0.462E-01]  d Energy =-0.3789055E-02-0.325E-03
 d Force =-0.3301120E+00[-0.565E+00,-0.955E-01]  d Ewald  =-0.3300437E+00-0.683E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.724154    1.003124
  FORCE total and by dimension   17.374623    3.271732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.558781  see above
  kinetic energy EKIN   =        10.320306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238475 eV

  maximum distance moved by ions :      0.99E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   264.750
 mean temperature <T/S>/<1/S>  :   264.750

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3494: real time      0.3698
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135921.90 KBytes
  max/ min on nodes  :       6975.52       4310.38

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     11.2041: real time     11.3303


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.7290: real time      3.7549
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.8619: real time      3.8887

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1314100E-01  (-0.2886340E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0598725 magnetization 

  free energy =  -0.179954560982E+04  energy without entropy=  -0.179954560982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.1929: real time      1.2012
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8150: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1493536E-02  (-0.1567412E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0599848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.179954710336E+04  energy without entropy=  -0.179954710336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.4235: real time      1.4340
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0432: real time      2.0575

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3843008E-03  (-0.3791061E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0601186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807  0.6807

  free energy =  -0.179954748766E+04  energy without entropy=  -0.179954748766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      0.9872: real time      0.9944
    ORTHCH:  cpu time      0.1389: real time      0.1449
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5506: real time      1.5666

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3080010E-04  (-0.4722868E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0601186 magnetization 

  free energy =  -0.179954751846E+04  energy without entropy=  -0.179954751846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6862: real time      0.6902
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.54751846 eV

  energy  without entropy=    -1799.54751846  energy(sigma->0) =    -1799.54751846
 
 d Force =-0.1158555E-01[-0.615E-01, 0.383E-01]  d Energy =-0.1126277E-01-0.323E-03
 d Force =-0.3760551E+00[-0.608E+00,-0.144E+00]  d Ewald  =-0.3759915E+00-0.636E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.696639    1.009069
  FORCE total and by dimension   17.477588    3.247720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.547518  see above
  kinetic energy EKIN   =        10.308930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238589 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3270: real time      0.3873
    FEWALD:  cpu time      0.0232: real time      0.0232

 real space projection operators:
  total allocation   :     135923.34 KBytes
  max/ min on nodes  :       6975.23       4310.76

    ORTHCH:  cpu time      0.3452: real time      0.3474
     LOOP+:  cpu time     10.9987: real time     11.1404


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9506: real time      3.9757
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0810: real time      4.1070

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1801570E-01  (-0.2406499E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0574995 magnetization 

  free energy =  -0.179952947196E+04  energy without entropy=  -0.179952947196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.1932: real time      1.2016
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8273

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1516324E-02  (-0.1570848E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0576834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190

  free energy =  -0.179953098829E+04  energy without entropy=  -0.179953098829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.4385: real time      1.4485
    ORTHCH:  cpu time      0.1388: real time      0.1393
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0565: real time      2.0702

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4166085E-03  (-0.4110655E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0579321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6138  0.6138

  free energy =  -0.179953140489E+04  energy without entropy=  -0.179953140489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      0.9674: real time      0.9763
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5512: real time      1.5634

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3417244E-04  (-0.4485672E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0579321 magnetization 

  free energy =  -0.179953143907E+04  energy without entropy=  -0.179953143907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6851
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53143907 eV

  energy  without entropy=    -1799.53143907  energy(sigma->0) =    -1799.53143907
 
 d Force =-0.1638899E-01[-0.658E-01, 0.330E-01]  d Energy =-0.1607939E-01-0.310E-03
 d Force =-0.3908122E+00[-0.619E+00,-0.163E+00]  d Ewald  =-0.3907506E+00-0.616E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.656816    1.016591
  FORCE total and by dimension   17.607867    3.212972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.531439  see above
  kinetic energy EKIN   =        10.292802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238637 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.3653: real time      0.4158
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135922.55 KBytes
  max/ min on nodes  :       6975.07       4311.54

    ORTHCH:  cpu time      0.3531: real time      0.3549
     LOOP+:  cpu time     11.2579: real time     11.3858


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9944: real time      4.0499
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1243: real time      4.1806

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1933120E-01  (-0.2491626E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0554928 magnetization 

  free energy =  -0.179951207370E+04  energy without entropy=  -0.179951207370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0631
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      1.1938: real time      1.2022
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.8193: real time      1.8341

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1524525E-02  (-0.1597705E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0553986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.179951359822E+04  energy without entropy=  -0.179951359822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0699
    SETDIJ:  cpu time      0.0159: real time      0.0160
    EDDIAG:  cpu time      0.3764: real time      0.3786
  RMM-DIIS:  cpu time      1.4247: real time      1.4348
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0856: real time      2.0995

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4236756E-03  (-0.4211922E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0554426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554  0.6554

  free energy =  -0.179951402190E+04  energy without entropy=  -0.179951402190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3510: real time      0.3538
  RMM-DIIS:  cpu time      0.9846: real time      0.9918
    ORTHCH:  cpu time      0.1361: real time      0.1367
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.5476: real time      1.5586

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2951420E-04  (-0.4567554E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0554426 magnetization 

  free energy =  -0.179951405141E+04  energy without entropy=  -0.179951405141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0582
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6772: real time      0.6814
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51405141 eV

  energy  without entropy=    -1799.51405141  energy(sigma->0) =    -1799.51405141
 
 d Force =-0.1768127E-01[-0.661E-01, 0.308E-01]  d Energy =-0.1738765E-01-0.294E-03
 d Force =-0.3710117E+00[-0.595E+00,-0.147E+00]  d Ewald  =-0.3709607E+00-0.510E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.606358    1.025311
  FORCE total and by dimension   17.758902    3.167368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.514051  see above
  kinetic energy EKIN   =        10.275421
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238630 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3452: real time      0.3592
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.01 KBytes
  max/ min on nodes  :       6974.95       4310.13

    ORTHCH:  cpu time      0.3356: real time      0.3374
     LOOP+:  cpu time     11.2888: real time     11.4142


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7938: real time      3.8179
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9245: real time      3.9494

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1616385E-01  (-0.2046211E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0531345 magnetization 

  free energy =  -0.179949785805E+04  energy without entropy=  -0.179949785805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.1868: real time      1.1975
    ORTHCH:  cpu time      0.1374: real time      0.1379
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8092: real time      1.8237

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1339630E-02  (-0.1414214E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0530901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283

  free energy =  -0.179949919768E+04  energy without entropy=  -0.179949919768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3701: real time      0.3723
  RMM-DIIS:  cpu time      1.4799: real time      1.4910
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1205: real time      2.1353

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.3706204E-03  (-0.3691507E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0532232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919  0.6919

  free energy =  -0.179949956830E+04  energy without entropy=  -0.179949956830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      0.9861: real time      1.0095
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.5519: real time      1.5786

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2451543E-04  (-0.4120555E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0532232 magnetization 

  free energy =  -0.179949959281E+04  energy without entropy=  -0.179949959281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1022: real time      0.1026
    FORLOC:  cpu time      0.0420: real time      0.0427
    FORNL :  cpu time      0.6804: real time      0.6845
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49959281 eV

  energy  without entropy=    -1799.49959281  energy(sigma->0) =    -1799.49959281
 
 d Force =-0.1475271E-01[-0.623E-01, 0.328E-01]  d Energy =-0.1445860E-01-0.294E-03
 d Force =-0.3144670E+00[-0.533E+00,-0.960E-01]  d Ewald  =-0.3144207E+00-0.463E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.541473    1.034796
  FORCE total and by dimension   17.923196    3.107609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.499593  see above
  kinetic energy EKIN   =        10.260995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238598 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.3300: real time      0.4056
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135924.88 KBytes
  max/ min on nodes  :       6976.49       4308.88

    ORTHCH:  cpu time      0.3415: real time      0.3434
     LOOP+:  cpu time     11.1572: real time     11.3266


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7954: real time      3.8196
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9247: real time      3.9498

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8424164E-02  (-0.1980912E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0509605 magnetization 

  free energy =  -0.179949114414E+04  energy without entropy=  -0.179949114414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.1930: real time      1.2040
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1244581E-02  (-0.1325839E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0507669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.179949238872E+04  energy without entropy=  -0.179949238872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      1.4645: real time      1.4835
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0872: real time      2.1098

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3185270E-03  (-0.3181392E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0507113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.7124  0.7124

  free energy =  -0.179949270724E+04  energy without entropy=  -0.179949270724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3509: real time      0.3530
  RMM-DIIS:  cpu time      0.9809: real time      0.9885
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5420: real time      1.5530

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1822590E-04  (-0.3855603E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0507113 magnetization 

  free energy =  -0.179949272547E+04  energy without entropy=  -0.179949272547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6774: real time      0.6816
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49272547 eV

  energy  without entropy=    -1799.49272547  energy(sigma->0) =    -1799.49272547
 
 d Force =-0.7154592E-02[-0.536E-01, 0.393E-01]  d Energy =-0.6867346E-02-0.287E-03
 d Force =-0.2207891E+00[-0.434E+00,-0.755E-02]  d Ewald  =-0.2207643E+00-0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.463115    1.044551
  FORCE total and by dimension   18.092157    3.036748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.492725  see above
  kinetic energy EKIN   =        10.254174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238551 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.3468: real time      0.3593
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.42 KBytes
  max/ min on nodes  :       6976.74       4309.06

    ORTHCH:  cpu time      0.3376: real time      0.3396
     LOOP+:  cpu time     11.0934: real time     11.2149


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      4.7289: real time      4.7581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.8581: real time      4.8882

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3782565E-02  (-0.2245449E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0481112 magnetization 

  free energy =  -0.179949648981E+04  energy without entropy=  -0.179949648981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3445: real time      0.3485
  RMM-DIIS:  cpu time      1.1933: real time      1.2014
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8094: real time      1.8229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1284933E-02  (-0.1350134E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0482706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.179949777474E+04  energy without entropy=  -0.179949777474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3536
  RMM-DIIS:  cpu time      1.4204: real time      1.4305
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0584: real time      0.0586
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0412: real time      2.0581

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3208867E-03  (-0.3188513E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0484987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957  0.6957

  free energy =  -0.179949809563E+04  energy without entropy=  -0.179949809563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3535: real time      0.3556
  RMM-DIIS:  cpu time      0.9641: real time      0.9709
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5297: real time      1.5399

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2154361E-04  (-0.3768714E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0484987 magnetization 

  free energy =  -0.179949811717E+04  energy without entropy=  -0.179949811717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6791: real time      0.6839
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49811717 eV

  energy  without entropy=    -1799.49811717  energy(sigma->0) =    -1799.49811717
 
 d Force = 0.5184408E-02[-0.403E-01, 0.507E-01]  d Energy = 0.5391703E-02-0.207E-03
 d Force =-0.9119497E-01[-0.300E+00, 0.117E+00]  d Ewald  =-0.9119368E-01-0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.366468    1.053820
  FORCE total and by dimension   18.252703    2.949834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.498117  see above
  kinetic energy EKIN   =        10.259682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238436 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.3474: real time      0.3589
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.02 KBytes
  max/ min on nodes  :       6977.51       4307.10

    ORTHCH:  cpu time      0.3404: real time      0.3423
     LOOP+:  cpu time     11.9598: real time     12.0542


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8491: real time      3.8735
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9804: real time      4.0057

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2049071E-01  (-0.2640867E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0458074 magnetization 

  free energy =  -0.179951858634E+04  energy without entropy=  -0.179951858634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1076: real time      0.1082
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4219: real time      0.4245
  RMM-DIIS:  cpu time      1.1846: real time      1.2087
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9235: real time      1.9519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514299E-02  (-0.1585009E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0458189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6043
  0.6043

  free energy =  -0.179952010063E+04  energy without entropy=  -0.179952010063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.4229: real time      1.4330
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0443: real time      2.0581

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3997438E-03  (-0.3989459E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0458664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757  0.6757

  free energy =  -0.179952050038E+04  energy without entropy=  -0.179952050038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3411: real time      0.3432
  RMM-DIIS:  cpu time      0.9872: real time      0.9941
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5401: real time      1.5511

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2722639E-04  (-0.4662455E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0458664 magnetization 

  free energy =  -0.179952052760E+04  energy without entropy=  -0.179952052760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.6776: real time      0.6816
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52052760 eV

  energy  without entropy=    -1799.52052760  energy(sigma->0) =    -1799.52052760
 
 d Force = 0.2215990E-01[-0.222E-01, 0.665E-01]  d Energy = 0.2241043E-01-0.251E-03
 d Force = 0.7119109E-01[-0.133E+00, 0.275E+00]  d Ewald  = 0.7115408E-01 0.370E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.258026    1.062118
  FORCE total and by dimension   18.396429    2.851273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.520528  see above
  kinetic energy EKIN   =        10.282131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238397 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.3458: real time      0.3582
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135937.70 KBytes
  max/ min on nodes  :       6976.50       4307.89

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.2014: real time     11.3036


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8475: real time      3.8717
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9785: real time      4.0036

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4171092E-01  (-0.2993944E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0427918 magnetization 

  free energy =  -0.179956221129E+04  energy without entropy=  -0.179956221129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3843: real time      0.3912
  RMM-DIIS:  cpu time      1.1916: real time      1.2006
    ORTHCH:  cpu time      0.1421: real time      0.1427
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8713: real time      1.8887

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1660895E-02  (-0.1726108E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0431393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.179956387219E+04  energy without entropy=  -0.179956387219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0755
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.3749: real time      0.3772
  RMM-DIIS:  cpu time      1.4334: real time      1.4438
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0958: real time      2.1106

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4661768E-03  (-0.4619258E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0434911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6790
  0.6790  0.6790

  free energy =  -0.179956433836E+04  energy without entropy=  -0.179956433836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0722: real time      0.0742
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3467: real time      0.3490
  RMM-DIIS:  cpu time      1.0345: real time      1.0418
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6179

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3065989E-04  (-0.4798003E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0434911 magnetization 

  free energy =  -0.179956436902E+04  energy without entropy=  -0.179956436902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6801: real time      0.6841
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56436902 eV

  energy  without entropy=    -1799.56436902  energy(sigma->0) =    -1799.56436902
 
 d Force = 0.4352986E-01[ 0.133E-03, 0.869E-01]  d Energy = 0.4384142E-01-0.312E-03
 d Force = 0.2610444E+00[ 0.598E-01, 0.462E+00]  d Ewald  = 0.2609814E+00 0.630E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.633054    1.068445
  FORCE total and by dimension   18.506003    2.734143
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.564369  see above
  kinetic energy EKIN   =        10.325886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238483 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3478: real time      0.3602
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.34 KBytes
  max/ min on nodes  :       6976.17       4308.19

    ORTHCH:  cpu time      0.3404: real time      0.3424
     LOOP+:  cpu time     11.2720: real time     11.3652


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.7424: real time      3.7663
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8757: real time      3.9005

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6664937E-01  (-0.2791065E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0400408 magnetization 

  free energy =  -0.179963098773E+04  energy without entropy=  -0.179963098773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3461: real time      0.3484
  RMM-DIIS:  cpu time      1.1903: real time      1.1996
    ORTHCH:  cpu time      0.1362: real time      0.1367
       DOS:  cpu time      0.0046: real time      0.0047
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8058: real time      1.8190

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1477248E-02  (-0.1559925E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0402965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6047

  free energy =  -0.179963246498E+04  energy without entropy=  -0.179963246498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.4280: real time      1.4380
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0488: real time      2.0625

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3829963E-03  (-0.3804102E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0404897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  0.7007  0.7007

  free energy =  -0.179963284798E+04  energy without entropy=  -0.179963284798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3467: real time      0.3489
  RMM-DIIS:  cpu time      0.9873: real time      0.9944
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5469: real time      1.5574

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2212801E-04  (-0.4472246E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0404897 magnetization 

  free energy =  -0.179963287011E+04  energy without entropy=  -0.179963287011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.7050: real time      0.7152
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63287011 eV

  energy  without entropy=    -1799.63287011  energy(sigma->0) =    -1799.63287011
 
 d Force = 0.6828980E-01[ 0.255E-01, 0.111E+00]  d Energy = 0.6850108E-01-0.211E-03
 d Force = 0.4708858E+00[ 0.271E+00, 0.671E+00]  d Ewald  = 0.4707948E+00 0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.967389    1.071938
  FORCE total and by dimension   18.566505    2.778509
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.632870  see above
  kinetic energy EKIN   =        10.394306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238564 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.3331: real time      0.3824
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.20 KBytes
  max/ min on nodes  :       6976.70       4308.23

    ORTHCH:  cpu time      0.3363: real time      0.3384
     LOOP+:  cpu time     11.0051: real time     11.1332


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.9869: real time      4.0264
       DOS:  cpu time      0.0048: real time      0.0048
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1235: real time      4.1639

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9355703E-01  (-0.2009936E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0367249 magnetization 

  free energy =  -0.179972640501E+04  energy without entropy=  -0.179972640501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.1896: real time      1.1979
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0012
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8086: real time      1.8207

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1239770E-02  (-0.1310116E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0374379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6034
  0.6034

  free energy =  -0.179972764478E+04  energy without entropy=  -0.179972764478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      1.4301: real time      1.4403
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0506: real time      2.0647

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3493403E-03  (-0.3485407E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0379261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152  0.7152

  free energy =  -0.179972799412E+04  energy without entropy=  -0.179972799412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      0.9369: real time      0.9438
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5028: real time      1.5130

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2080056E-04  (-0.3861120E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0379261 magnetization 

  free energy =  -0.179972801492E+04  energy without entropy=  -0.179972801492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.7232: real time      0.7274
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72801492 eV

  energy  without entropy=    -1799.72801492  energy(sigma->0) =    -1799.72801492
 
 d Force = 0.9495585E-01[ 0.524E-01, 0.137E+00]  d Energy = 0.9514482E-01-0.189E-03
 d Force = 0.6913872E+00[ 0.490E+00, 0.892E+00]  d Ewald  = 0.6912753E+00 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.226917    1.071736
  FORCE total and by dimension   18.563007    2.975967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.728015  see above
  kinetic energy EKIN   =        10.489271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.238744 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   266.873
 mean temperature <T/S>/<1/S>  :   266.873

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3447: real time      0.3907
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135942.84 KBytes
  max/ min on nodes  :       6978.28       4309.95

    ORTHCH:  cpu time      0.3415: real time      0.3435
     LOOP+:  cpu time     11.2465: real time     11.3807


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8467: real time      3.8734
       DOS:  cpu time      0.0079: real time      0.0079
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9809: real time      4.0086

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1203801E+00  (-0.2752273E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0340304 magnetization 

  free energy =  -0.179984837425E+04  energy without entropy=  -0.179984837425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0870
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3440: real time      0.3464
  RMM-DIIS:  cpu time      1.2517: real time      1.2603
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8903: real time      1.9056

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1333910E-02  (-0.1425030E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0345125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.179984970816E+04  energy without entropy=  -0.179984970816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4242: real time      1.4350
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0436: real time      2.0582

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3422837E-03  (-0.3416343E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0348185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.179985005044E+04  energy without entropy=  -0.179985005044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      0.9670: real time      0.9740
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5299: real time      1.5403

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.1863109E-04  (-0.4078413E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0348185 magnetization 

  free energy =  -0.179985006907E+04  energy without entropy=  -0.179985006907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6783: real time      0.6824
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85006907 eV

  energy  without entropy=    -1799.85006907  energy(sigma->0) =    -1799.85006907
 
 d Force = 0.1218688E+00[ 0.793E-01, 0.164E+00]  d Energy = 0.1220542E+00-0.185E-03
 d Force = 0.9119749E+00[ 0.708E+00, 0.112E+01]  d Ewald  = 0.9118416E+00 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.407399    1.067474
  FORCE total and by dimension   18.489195    3.120737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.850069  see above
  kinetic energy EKIN   =        10.611008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.239061 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3284: real time      0.3810
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.70 KBytes
  max/ min on nodes  :       6980.00       4308.61

    ORTHCH:  cpu time      0.3371: real time      0.3392
     LOOP+:  cpu time     11.1416: real time     11.2746


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.8585: real time      3.8851
       DOS:  cpu time      0.0056: real time      0.0057
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9904: real time      4.0180

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1454214E+00  (-0.2124993E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0304349 magnetization 

  free energy =  -0.179999547185E+04  energy without entropy=  -0.179999547185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3545: real time      0.3569
  RMM-DIIS:  cpu time      1.1985: real time      1.2071
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0774: real time      0.0777
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8442: real time      1.8566

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1289416E-02  (-0.1342645E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0313854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.179999676127E+04  energy without entropy=  -0.179999676127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0688
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3519: real time      0.3543
  RMM-DIIS:  cpu time      1.4619: real time      1.4727
    ORTHCH:  cpu time      0.1585: real time      0.1593
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1132: real time      2.1281

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3635951E-03  (-0.3619130E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0319463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418  0.6418

  free energy =  -0.179999712487E+04  energy without entropy=  -0.179999712487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0742
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3544: real time      0.3638
  RMM-DIIS:  cpu time      0.9306: real time      0.9376
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4976: real time      1.5297

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2551858E-04  (-0.3670370E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0319463 magnetization 

  free energy =  -0.179999715038E+04  energy without entropy=  -0.179999715038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6822: real time      0.6866
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99715038 eV

  energy  without entropy=    -1799.99715038  energy(sigma->0) =    -1799.99715038
 
 d Force = 0.1468498E+00[ 0.103E+00, 0.190E+00]  d Energy = 0.1470813E+00-0.231E-03
 d Force = 0.1121017E+01[ 0.911E+00, 0.133E+01]  d Ewald  = 0.1120873E+01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.485025    1.058719
  FORCE total and by dimension   18.337560    3.197551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.997150  see above
  kinetic energy EKIN   =        10.757577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.239573 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3481: real time      0.3597
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.69 KBytes
  max/ min on nodes  :       6981.05       4308.87

    ORTHCH:  cpu time      0.3388: real time      0.3409
     LOOP+:  cpu time     11.1674: real time     11.3189


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7792: real time      3.8045
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9086: real time      3.9347

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1658982E+00  (-0.2388374E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0275304 magnetization 

  free energy =  -0.180016302306E+04  energy without entropy=  -0.180016302306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3517
  RMM-DIIS:  cpu time      1.1883: real time      1.1970
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0864: real time      0.0868
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.8431: real time      1.8568

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1388001E-02  (-0.1462721E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0283458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.180016441106E+04  energy without entropy=  -0.180016441106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3693: real time      0.3716
  RMM-DIIS:  cpu time      1.4295: real time      1.4402
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0725: real time      2.0870

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3735823E-03  (-0.3742520E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0287971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6280
  0.6280  0.6280

  free energy =  -0.180016478464E+04  energy without entropy=  -0.180016478464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1555: real time      0.1561
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      0.9460: real time      0.9542
    ORTHCH:  cpu time      0.1463: real time      0.1471
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6128: real time      1.6248

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2093561E-04  (-0.3865616E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0287971 magnetization 

  free energy =  -0.180016480558E+04  energy without entropy=  -0.180016480558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0832: real time      0.0838
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6814: real time      0.6858
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16480558 eV

  energy  without entropy=    -1800.16480558  energy(sigma->0) =    -1800.16480558
 
 d Force = 0.1674746E+00[ 0.123E+00, 0.212E+00]  d Energy = 0.1676552E+00-0.181E-03
 d Force = 0.1307445E+01[ 0.109E+01, 0.153E+01]  d Ewald  = 0.1307295E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.460770    1.045776
  FORCE total and by dimension   18.113370    3.204596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.164806  see above
  kinetic energy EKIN   =        10.924636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.240170 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3343: real time      0.3756
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       6978.91       4308.33

    ORTHCH:  cpu time      0.3368: real time      0.3389
     LOOP+:  cpu time     11.1721: real time     11.2925


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.8143: real time      3.8399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9425: real time      3.9689

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1799693E+00  (-0.3078721E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0240158 magnetization 

  free energy =  -0.180034475390E+04  energy without entropy=  -0.180034475390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0638
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.1896: real time      1.1982
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1454564E-02  (-0.1537095E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0252579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262

  free energy =  -0.180034620847E+04  energy without entropy=  -0.180034620847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3531: real time      0.3554
  RMM-DIIS:  cpu time      1.4197: real time      1.4297
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0406: real time      2.0546

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3644167E-03  (-0.3605760E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0260362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319  0.7319

  free energy =  -0.180034657288E+04  energy without entropy=  -0.180034657288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      0.9779: real time      0.9854
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5497

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2593400E-04  (-0.4386173E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0260362 magnetization 

  free energy =  -0.180034659882E+04  energy without entropy=  -0.180034659882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6841
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34659882 eV

  energy  without entropy=    -1800.34659882  energy(sigma->0) =    -1800.34659882
 
 d Force = 0.1815516E+00[ 0.135E+00, 0.228E+00]  d Energy = 0.1817932E+00-0.242E-03
 d Force = 0.1461601E+01[ 0.123E+01, 0.169E+01]  d Ewald  = 0.1461448E+01 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.332375    1.029415
  FORCE total and by dimension   17.829983    3.139176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.346599  see above
  kinetic energy EKIN   =        11.105670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.240928 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.3343: real time      0.3760
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.00 KBytes
  max/ min on nodes  :       6978.91       4309.30

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.0395: real time     11.1585


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.9465: real time      3.9725
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0835: real time      0.0839
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1091: real time      4.1362

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1856114E+00  (-0.2541733E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0211997 magnetization 

  free energy =  -0.180053218431E+04  energy without entropy=  -0.180053218431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3662: real time      0.3686
  RMM-DIIS:  cpu time      1.2424: real time      1.2511
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8772: real time      1.8897

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1561588E-02  (-0.1676771E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0224864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.180053374590E+04  energy without entropy=  -0.180053374590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.4288: real time      1.4394
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.0491: real time      2.0634

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4463445E-03  (-0.4476603E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0231952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304  0.7304

  free energy =  -0.180053419224E+04  energy without entropy=  -0.180053419224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      0.9871: real time      1.0008
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5488: real time      1.5659

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2022249E-04  (-0.4886177E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0231952 magnetization 

  free energy =  -0.180053421246E+04  energy without entropy=  -0.180053421246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6773: real time      0.6815
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53421246 eV

  energy  without entropy=    -1800.53421246  energy(sigma->0) =    -1800.53421246
 
 d Force = 0.1873835E+00[ 0.139E+00, 0.236E+00]  d Energy = 0.1876136E+00-0.230E-03
 d Force = 0.1576699E+01[ 0.134E+01, 0.181E+01]  d Ewald  = 0.1576549E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.115593    1.010834
  FORCE total and by dimension   17.508159    3.013658
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.534212  see above
  kinetic energy EKIN   =        11.292480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.241733 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.3327: real time      0.3745
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135952.90 KBytes
  max/ min on nodes  :       6980.62       4310.90

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.2857: real time     11.4104


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9258: real time      3.9515
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0541: real time      4.0807

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1821077E+00  (-0.3068081E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0187981 magnetization 

  free energy =  -0.180071629996E+04  energy without entropy=  -0.180071629996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.1020
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3524: real time      0.3546
  RMM-DIIS:  cpu time      1.1903: real time      1.1987
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8500: real time      1.8656

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1700851E-02  (-0.1793167E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0200982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  0.5745

  free energy =  -0.180071800081E+04  energy without entropy=  -0.180071800081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3445: real time      0.3469
  RMM-DIIS:  cpu time      1.4451: real time      1.4555
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0600: real time      2.0744

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4909750E-03  (-0.4889925E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0208460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  0.7530  0.7530

  free energy =  -0.180071849179E+04  energy without entropy=  -0.180071849179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0845
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4078: real time      0.4101
  RMM-DIIS:  cpu time      0.9918: real time      0.9994
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6325: real time      1.6465

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3073948E-04  (-0.5174583E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0208460 magnetization 

  free energy =  -0.180071852253E+04  energy without entropy=  -0.180071852253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6813: real time      0.6858
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71852253 eV

  energy  without entropy=    -1800.71852253  energy(sigma->0) =    -1800.71852253
 
 d Force = 0.1840578E+00[ 0.133E+00, 0.235E+00]  d Energy = 0.1843101E+00-0.252E-03
 d Force = 0.1649055E+01[ 0.140E+01, 0.190E+01]  d Ewald  = 0.1648901E+01 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.829920    0.991789
  FORCE total and by dimension   17.178288    2.837777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.718523  see above
  kinetic energy EKIN   =        11.475967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.242556 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.3459: real time      0.3582
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.48 KBytes
  max/ min on nodes  :       6979.45       4310.24

    ORTHCH:  cpu time      0.3400: real time      0.3420
     LOOP+:  cpu time     11.3188: real time     11.4182


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.7704: real time      3.7957
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9022: real time      3.9284

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1698682E+00  (-0.3086935E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0164351 magnetization 

  free energy =  -0.180088836001E+04  energy without entropy=  -0.180088836001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.1920: real time      1.2011
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637563E-02  (-0.1727320E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0178486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.180088999758E+04  energy without entropy=  -0.180088999758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.4246: real time      1.4355
    ORTHCH:  cpu time      0.1356: real time      0.1363
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.0471: real time      2.0616

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4135412E-03  (-0.4078827E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0186649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327  0.7327

  free energy =  -0.180089041112E+04  energy without entropy=  -0.180089041112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      0.9919: real time      1.0063
    ORTHCH:  cpu time      0.1748: real time      0.1755
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5920: real time      1.6098

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2833983E-04  (-0.4954292E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0186649 magnetization 

  free energy =  -0.180089043946E+04  energy without entropy=  -0.180089043946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0614
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6795: real time      0.6838
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89043946 eV

  energy  without entropy=    -1800.89043946  energy(sigma->0) =    -1800.89043946
 
 d Force = 0.1716731E+00[ 0.118E+00, 0.225E+00]  d Energy = 0.1719169E+00-0.244E-03
 d Force = 0.1679286E+01[ 0.142E+01, 0.194E+01]  d Ewald  = 0.1679133E+01 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.490240    0.973952
  FORCE total and by dimension   16.869347    2.621406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.890439  see above
  kinetic energy EKIN   =        11.647126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.243313 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.3298: real time      0.3762
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135937.19 KBytes
  max/ min on nodes  :       6977.34       4311.09

    ORTHCH:  cpu time      0.3932: real time      0.3954
     LOOP+:  cpu time     11.1129: real time     11.2428


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0661
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8557: real time      3.8812
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9912: real time      4.0175

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1494322E+00  (-0.2204981E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0150191 magnetization 

  free energy =  -0.180103984332E+04  energy without entropy=  -0.180103984332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3429: real time      0.3453
  RMM-DIIS:  cpu time      1.1941: real time      1.2027
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8070: real time      1.8194

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1536056E-02  (-0.1584501E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0164929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6437
  0.6437

  free energy =  -0.180104137937E+04  energy without entropy=  -0.180104137937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3428: real time      0.3450
  RMM-DIIS:  cpu time      1.4330: real time      1.4438
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0453: real time      2.0599

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4239578E-03  (-0.4192881E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0173314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665  0.6665

  free energy =  -0.180104180333E+04  energy without entropy=  -0.180104180333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3437: real time      0.3460
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5768: real time      1.5881

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3382649E-04  (-0.4277302E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0173314 magnetization 

  free energy =  -0.180104183716E+04  energy without entropy=  -0.180104183716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6931: real time      0.6973
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04183716 eV

  energy  without entropy=    -1801.04183716  energy(sigma->0) =    -1801.04183716
 
 d Force = 0.1511035E+00[ 0.958E-01, 0.206E+00]  d Energy = 0.1513977E+00-0.294E-03
 d Force = 0.1671629E+01[ 0.140E+01, 0.194E+01]  d Ewald  = 0.1671488E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.117337    0.958787
  FORCE total and by dimension   16.606680    2.377926
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.041837  see above
  kinetic energy EKIN   =        11.797821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244016 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.3486: real time      0.3611
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135931.03 KBytes
  max/ min on nodes  :       6976.72       4312.54

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.1536: real time     11.2422


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      4.0029: real time      4.0325
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.1313: real time      4.1619

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1220078E+00  (-0.3088692E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0144652 magnetization 

  free energy =  -0.180116381112E+04  energy without entropy=  -0.180116381112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.4038: real time      0.4062
  RMM-DIIS:  cpu time      1.2025: real time      1.2110
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9016: real time      1.9141

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1821559E-02  (-0.1897927E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0156223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.180116563268E+04  energy without entropy=  -0.180116563268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.4249: real time      1.4354
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0426: real time      2.0570

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4799099E-03  (-0.4751219E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0163354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996  0.6996

  free energy =  -0.180116611259E+04  energy without entropy=  -0.180116611259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0641
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      0.9966: real time      1.0043
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5597: real time      1.5751

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3865235E-04  (-0.5236128E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0163354 magnetization 

  free energy =  -0.180116615124E+04  energy without entropy=  -0.180116615124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6784: real time      0.6827
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.16615124 eV

  energy  without entropy=    -1801.16615124  energy(sigma->0) =    -1801.16615124
 
 d Force = 0.1240574E+00[ 0.675E-01, 0.181E+00]  d Energy = 0.1243141E+00-0.257E-03
 d Force = 0.1633819E+01[ 0.136E+01, 0.191E+01]  d Ewald  = 0.1633679E+01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.736033    0.947936
  FORCE total and by dimension   16.418731    2.124885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.166151  see above
  kinetic energy EKIN   =        11.921612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244540 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3474: real time      0.3590
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135943.73 KBytes
  max/ min on nodes  :       6975.59       4313.12

    ORTHCH:  cpu time      0.3392: real time      0.3413
     LOOP+:  cpu time     11.3527: real time     11.4491


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8538: real time      3.8791
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9855: real time      4.0117

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9113751E-01  (-0.2670317E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0144183 magnetization 

  free energy =  -0.180125725010E+04  energy without entropy=  -0.180125725010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3617: real time      0.3640
  RMM-DIIS:  cpu time      1.2215: real time      1.2305
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8500: real time      1.8627

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665908E-02  (-0.1716591E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0156307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.180125891601E+04  energy without entropy=  -0.180125891601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4682: real time      1.4789
    ORTHCH:  cpu time      0.1357: real time      0.1364
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0855: real time      0.0858
    MIXING:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      2.1220: real time      2.1365

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4420967E-03  (-0.4396670E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0163925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5925
  0.5925  0.5925

  free energy =  -0.180125935810E+04  energy without entropy=  -0.180125935810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3546: real time      0.3569
  RMM-DIIS:  cpu time      0.9814: real time      0.9941
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5484: real time      1.5646

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3910356E-04  (-0.4713608E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0163925 magnetization 

  free energy =  -0.180125939721E+04  energy without entropy=  -0.180125939721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0585
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6821: real time      0.6864
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.25939721 eV

  energy  without entropy=    -1801.25939721  energy(sigma->0) =    -1801.25939721
 
 d Force = 0.9296658E-01[ 0.358E-01, 0.150E+00]  d Energy = 0.9324597E-01-0.279E-03
 d Force = 0.1575658E+01[ 0.130E+01, 0.185E+01]  d Ewald  = 0.1575538E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.356365    0.941933
  FORCE total and by dimension   16.314765    2.053944
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.259397  see above
  kinetic energy EKIN   =        12.014468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244929 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   293.794
 mean temperature <T/S>/<1/S>  :   293.794

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3468: real time      0.3923
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.02 KBytes
  max/ min on nodes  :       6974.50       4314.31

    ORTHCH:  cpu time      0.3415: real time      0.3434
     LOOP+:  cpu time     11.2306: real time     11.3571


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7879: real time      3.8130
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9183: real time      3.9443

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5852529E-01  (-0.2769454E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0161456 magnetization 

  free energy =  -0.180131788339E+04  energy without entropy=  -0.180131788339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.2563: real time      1.2672
    ORTHCH:  cpu time      0.1354: real time      0.1360
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8754: real time      1.8901

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1714681E-02  (-0.1773850E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0166006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5048
  0.5048

  free energy =  -0.180131959807E+04  energy without entropy=  -0.180131959807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.4282: real time      1.4496
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0478: real time      2.0729

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4407322E-03  (-0.4408006E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0169062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5845
  0.5845  0.5845

  free energy =  -0.180132003881E+04  energy without entropy=  -0.180132003881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      0.9966: real time      1.0044
    ORTHCH:  cpu time      0.1412: real time      0.1419
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5610: real time      1.5724

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2975968E-04  (-0.4918279E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0169062 magnetization 

  free energy =  -0.180132006857E+04  energy without entropy=  -0.180132006857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6780: real time      0.6820
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.32006857 eV

  energy  without entropy=    -1801.32006857  energy(sigma->0) =    -1801.32006857
 
 d Force = 0.6036674E-01[ 0.322E-02, 0.118E+00]  d Energy = 0.6067136E-01-0.305E-03
 d Force = 0.1508251E+01[ 0.123E+01, 0.179E+01]  d Ewald  = 0.1508155E+01 0.957E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.149834    0.940886
  FORCE total and by dimension   16.296618    2.036781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.320069  see above
  kinetic energy EKIN   =        12.074880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245188 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3475: real time      0.3589
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135947.93 KBytes
  max/ min on nodes  :       6972.88       4316.32

    ORTHCH:  cpu time      0.3399: real time      0.3417
     LOOP+:  cpu time     11.1200: real time     11.2214


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8311: real time      3.8557
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9599: real time      3.9856

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2689825E-01  (-0.2577508E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0170679 magnetization 

  free energy =  -0.180134693706E+04  energy without entropy=  -0.180134693706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0844
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.1897: real time      1.1982
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8309: real time      1.8457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1640898E-02  (-0.1716759E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0178619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4656
  0.4656

  free energy =  -0.180134857795E+04  energy without entropy=  -0.180134857795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4251: real time      1.4358
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0455: real time      2.0600

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4407772E-03  (-0.4395151E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0184082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.180134901873E+04  energy without entropy=  -0.180134901873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      0.9931: real time      1.0015
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5555: real time      1.5673

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3064323E-04  (-0.5366928E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0184082 magnetization 

  free energy =  -0.180134904937E+04  energy without entropy=  -0.180134904937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6843
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.34904937 eV

  energy  without entropy=    -1801.34904937  energy(sigma->0) =    -1801.34904937
 
 d Force = 0.2862120E-01[-0.281E-01, 0.853E-01]  d Energy = 0.2898081E-01-0.360E-03
 d Force = 0.1442658E+01[ 0.117E+01, 0.172E+01]  d Ewald  = 0.1442593E+01 0.648E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.356690    0.944388
  FORCE total and by dimension   16.357282    2.268543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.349049  see above
  kinetic energy EKIN   =        12.103684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245365 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3435: real time      0.3585
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.47 KBytes
  max/ min on nodes  :       6973.91       4318.51

    ORTHCH:  cpu time      0.3404: real time      0.3424
     LOOP+:  cpu time     11.1074: real time     11.2014


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0123: real time      4.0406
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1439: real time      4.1730

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2081724E-02  (-0.2816409E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0196845 magnetization 

  free energy =  -0.180134693701E+04  energy without entropy=  -0.180134693701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.1893: real time      1.2001
    ORTHCH:  cpu time      0.1412: real time      0.1419
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8128: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737611E-02  (-0.1843475E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0199560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5546
  0.5546

  free energy =  -0.180134867462E+04  energy without entropy=  -0.180134867462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      2.6198: real time      2.6370
    ORTHCH:  cpu time      0.7073: real time      0.7091
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8074: real time      3.8296

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4514880E-03  (-0.4516785E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0202743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  0.7859  0.7859

  free energy =  -0.180134912610E+04  energy without entropy=  -0.180134912610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.0039: real time      1.0116
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5672: real time      1.5783

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2145532E-04  (-0.5618235E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0202743 magnetization 

  free energy =  -0.180134914756E+04  energy without entropy=  -0.180134914756E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6759: real time      0.6801
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.34914756 eV

  energy  without entropy=    -1801.34914756  energy(sigma->0) =    -1801.34914756
 
 d Force =-0.2196766E-03[-0.559E-01, 0.555E-01]  d Energy = 0.9818664E-04-0.318E-03
 d Force = 0.1388577E+01[ 0.112E+01, 0.166E+01]  d Ewald  = 0.1388542E+01 0.353E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.570049    0.951652
  FORCE total and by dimension   16.483095    2.507165
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.349148  see above
  kinetic energy EKIN   =        12.103758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245390 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3897: real time      0.6349
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135972.10 KBytes
  max/ min on nodes  :       6974.87       4320.31

    ORTHCH:  cpu time      0.3372: real time      0.3402
     LOOP+:  cpu time     13.0868: real time     13.4217


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9536: real time      3.9854
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0815: real time      4.1142

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2639174E-01  (-0.3154043E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0222897 magnetization 

  free energy =  -0.180132273436E+04  energy without entropy=  -0.180132273436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3642: real time      0.3666
  RMM-DIIS:  cpu time      1.2288: real time      1.2377
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8624: real time      1.8751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1787168E-02  (-0.1832718E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0226492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.180132452153E+04  energy without entropy=  -0.180132452153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3532
  RMM-DIIS:  cpu time      1.4156: real time      1.4261
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0646: real time      2.0789

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4623469E-03  (-0.4570925E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0229993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.180132498388E+04  energy without entropy=  -0.180132498388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3509: real time      0.3533
  RMM-DIIS:  cpu time      0.9758: real time      0.9887
    ORTHCH:  cpu time      0.1346: real time      0.1353
       DOS:  cpu time      0.0061: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.5386: real time      1.5552

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4114361E-04  (-0.5128836E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0229993 magnetization 

  free energy =  -0.180132502502E+04  energy without entropy=  -0.180132502502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6800: real time      0.6840
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.32502502 eV

  energy  without entropy=    -1801.32502502  energy(sigma->0) =    -1801.32502502
 
 d Force =-0.2440480E-01[-0.788E-01, 0.300E-01]  d Energy =-0.2412254E-01-0.282E-03
 d Force = 0.1353476E+01[ 0.109E+01, 0.162E+01]  d Ewald  = 0.1353483E+01-0.692E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.784188    0.961692
  FORCE total and by dimension   16.656990    2.740316
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.325025  see above
  kinetic energy EKIN   =        12.079724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245301 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.3462: real time      0.3591
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135982.95 KBytes
  max/ min on nodes  :       6973.47       4320.99

    ORTHCH:  cpu time      0.3410: real time      0.3431
     LOOP+:  cpu time     11.2761: real time     12.6703


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7668: real time      3.7927
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8961: real time      3.9229

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4456303E-01  (-0.3253785E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0263177 magnetization 

  free energy =  -0.180128042084E+04  energy without entropy=  -0.180128042084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.1989: real time      1.2077
    ORTHCH:  cpu time      0.2046: real time      0.2055
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8861: real time      1.8989

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683869E-02  (-0.1766200E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0261041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  0.8116

  free energy =  -0.180128210471E+04  energy without entropy=  -0.180128210471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3502: real time      0.3526
  RMM-DIIS:  cpu time      1.4782: real time      1.4917
    ORTHCH:  cpu time      0.1674: real time      0.1681
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1282: real time      2.1456

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4121442E-03  (-0.4031505E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0261254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7300
  0.7300  0.7300

  free energy =  -0.180128251686E+04  energy without entropy=  -0.180128251686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0761
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.4028: real time      0.4052
  RMM-DIIS:  cpu time      0.9863: real time      0.9938
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6202: real time      1.6313

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3899868E-04  (-0.4867895E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0261254 magnetization 

  free energy =  -0.180128255586E+04  energy without entropy=  -0.180128255586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6756: real time      0.6800
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.28255586 eV

  energy  without entropy=    -1801.28255586  energy(sigma->0) =    -1801.28255586
 
 d Force =-0.4273388E-01[-0.956E-01, 0.101E-01]  d Energy =-0.4246916E-01-0.265E-03
 d Force = 0.1342107E+01[ 0.108E+01, 0.160E+01]  d Ewald  = 0.1342163E+01-0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.992783    0.973050
  FORCE total and by dimension   16.853715    2.963343
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.282556  see above
  kinetic energy EKIN   =        12.037399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245157 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.3300: real time      0.3827
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135979.83 KBytes
  max/ min on nodes  :       6972.05       4319.03

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.2285: real time     11.3611


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7817: real time      3.8069
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9118: real time      3.9379

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5690002E-01  (-0.2569052E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0294452 magnetization 

  free energy =  -0.180122561684E+04  energy without entropy=  -0.180122561684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3448: real time      0.3471
  RMM-DIIS:  cpu time      1.2508: real time      1.2607
    ORTHCH:  cpu time      0.1399: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8662: real time      1.8801

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1896997E-02  (-0.1954160E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0296671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223

  free energy =  -0.180122751384E+04  energy without entropy=  -0.180122751384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.4362: real time      1.4502
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0861: real time      0.0868
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0839: real time      2.1022

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5319460E-03  (-0.5244725E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0299492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.5895  0.5895

  free energy =  -0.180122804578E+04  energy without entropy=  -0.180122804578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3955: real time      0.4017
  RMM-DIIS:  cpu time      0.9937: real time      1.0011
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6005: real time      1.6152

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4954855E-04  (-0.5488879E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0299492 magnetization 

  free energy =  -0.180122809533E+04  energy without entropy=  -0.180122809533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6809: real time      0.6850
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.22809533 eV

  energy  without entropy=    -1801.22809533  energy(sigma->0) =    -1801.22809533
 
 d Force =-0.5473697E-01[-0.106E+00,-0.343E-02]  d Energy =-0.5446053E-01-0.276E-03
 d Force = 0.1356274E+01[ 0.110E+01, 0.161E+01]  d Ewald  = 0.1356376E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.189569    0.984769
  FORCE total and by dimension   17.056695    3.169954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.228095  see above
  kinetic energy EKIN   =        11.983074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245021 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.3484: real time      0.3597
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135970.19 KBytes
  max/ min on nodes  :       6972.39       4319.12

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.1811: real time     11.2963


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9308: real time      3.9576
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0628: real time      4.0906

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6254500E-01  (-0.3298991E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0333322 magnetization 

  free energy =  -0.180116550078E+04  energy without entropy=  -0.180116550078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0912
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.1906: real time      1.1995
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8397: real time      1.8545

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867951E-02  (-0.1911256E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0335278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5159
  0.5159

  free energy =  -0.180116736873E+04  energy without entropy=  -0.180116736873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      1.4329: real time      1.4434
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0498: real time      2.0641

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4973786E-03  (-0.4914252E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0337658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5564
  0.5564  0.5564

  free energy =  -0.180116786611E+04  energy without entropy=  -0.180116786611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      1.0065: real time      1.0146
    ORTHCH:  cpu time      0.1353: real time      0.1361
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.5638: real time      1.5756

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4131325E-04  (-0.5344774E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0337658 magnetization 

  free energy =  -0.180116790742E+04  energy without entropy=  -0.180116790742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6765: real time      0.6810
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.16790742 eV

  energy  without entropy=    -1801.16790742  energy(sigma->0) =    -1801.16790742
 
 d Force =-0.6051774E-01[-0.110E+00,-0.106E-01]  d Energy =-0.6018791E-01-0.330E-03
 d Force = 0.1394917E+01[ 0.115E+01, 0.164E+01]  d Ewald  = 0.1395067E+01-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.370046    0.995733
  FORCE total and by dimension   17.246602    3.357331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.167907  see above
  kinetic energy EKIN   =        11.922937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244970 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.3293: real time      0.4001
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135972.62 KBytes
  max/ min on nodes  :       6972.12       4319.40

    ORTHCH:  cpu time      0.3373: real time      0.3393
     LOOP+:  cpu time     11.2147: real time     11.3670


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      4.0142: real time      4.0409
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1429: real time      4.1705

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6227358E-01  (-0.3420025E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0376848 magnetization 

  free energy =  -0.180110559253E+04  energy without entropy=  -0.180110559253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3467: real time      0.3498
  RMM-DIIS:  cpu time      1.1912: real time      1.2020
    ORTHCH:  cpu time      0.1408: real time      0.1416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8100: real time      1.8255

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1620890E-02  (-0.1686155E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0379432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5024
  0.5024

  free energy =  -0.180110721342E+04  energy without entropy=  -0.180110721342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3442: real time      0.3464
  RMM-DIIS:  cpu time      1.4091: real time      1.4283
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0232: real time      2.0462

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4020968E-03  (-0.3976066E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0382065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  0.7806  0.7806

  free energy =  -0.180110761552E+04  energy without entropy=  -0.180110761552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3433: real time      0.3455
  RMM-DIIS:  cpu time      1.0022: real time      1.0094
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5567: real time      1.5674

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2749622E-04  (-0.4963923E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0382065 magnetization 

  free energy =  -0.180110764301E+04  energy without entropy=  -0.180110764301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6843
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.10764301 eV

  energy  without entropy=    -1801.10764301  energy(sigma->0) =    -1801.10764301
 
 d Force =-0.6059149E-01[-0.109E+00,-0.119E-01]  d Energy =-0.6026441E-01-0.327E-03
 d Force = 0.1454347E+01[ 0.121E+01, 0.169E+01]  d Ewald  = 0.1454528E+01-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.525177    1.005239
  FORCE total and by dimension   17.411259    3.517364
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.107643  see above
  kinetic energy EKIN   =        11.862669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244974 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3490: real time      0.3607
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135974.01 KBytes
  max/ min on nodes  :       6971.93       4319.69

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     11.2552: real time     11.4161


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8928: real time      3.9189
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0248: real time      4.0519

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5757303E-01  (-0.2589403E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0429901 magnetization 

  free energy =  -0.180105004249E+04  energy without entropy=  -0.180105004249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3489: real time      0.3514
  RMM-DIIS:  cpu time      1.1677: real time      1.2218
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7882: real time      1.8469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1495787E-02  (-0.1579164E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0426117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599

  free energy =  -0.180105153828E+04  energy without entropy=  -0.180105153828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3460: real time      0.3483
  RMM-DIIS:  cpu time      1.4724: real time      1.4839
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0719: real time      0.0722
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1018: real time      2.1172

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3687456E-03  (-0.3680264E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0424912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  0.7941  0.7941

  free energy =  -0.180105190702E+04  energy without entropy=  -0.180105190702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3469: real time      0.3492
  RMM-DIIS:  cpu time      0.9885: real time      0.9958
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5455: real time      1.5564

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1874608E-04  (-0.4648895E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0424912 magnetization 

  free energy =  -0.180105192577E+04  energy without entropy=  -0.180105192577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6757: real time      0.6801
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05192577 eV

  energy  without entropy=    -1801.05192577  energy(sigma->0) =    -1801.05192577
 
 d Force =-0.5599024E-01[-0.104E+00,-0.818E-02]  d Energy =-0.5571724E-01-0.273E-03
 d Force = 0.1528747E+01[ 0.129E+01, 0.176E+01]  d Ewald  = 0.1528957E+01-0.210E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.645205    1.013018
  FORCE total and by dimension   17.545994    3.640573
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.051926  see above
  kinetic energy EKIN   =        11.806932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.244993 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3443: real time      0.3571
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135965.18 KBytes
  max/ min on nodes  :       6971.18       4319.66

    ORTHCH:  cpu time      0.3388: real time      0.3409
     LOOP+:  cpu time     11.1936: real time     11.3311


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7432: real time      3.7682
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8733: real time      3.8993

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5004979E-01  (-0.2517888E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0464781 magnetization 

  free energy =  -0.180100185723E+04  energy without entropy=  -0.180100185723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0634
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3462: real time      0.3486
  RMM-DIIS:  cpu time      1.1969: real time      1.2055
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8149: real time      1.8298

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1752020E-02  (-0.1794394E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0466619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.180100360925E+04  energy without entropy=  -0.180100360925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.4202: real time      1.4306
    ORTHCH:  cpu time      0.1564: real time      0.1572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0568: real time      2.0711

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4863872E-03  (-0.4819888E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0468859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6934
  0.6934  0.6934

  free energy =  -0.180100409564E+04  energy without entropy=  -0.180100409564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3444: real time      0.3468
  RMM-DIIS:  cpu time      1.0441: real time      1.0518
    ORTHCH:  cpu time      0.1673: real time      0.1685
       DOS:  cpu time      0.0042: real time      0.0042
    --------------------------------------------
      LOOP:  cpu time      1.6302: real time      1.6420

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3902353E-04  (-0.4905468E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0468859 magnetization 

  free energy =  -0.180100413466E+04  energy without entropy=  -0.180100413466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6818: real time      0.6859
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00413466 eV

  energy  without entropy=    -1801.00413466  energy(sigma->0) =    -1801.00413466
 
 d Force =-0.4802951E-01[-0.953E-01,-0.709E-03]  d Energy =-0.4779111E-01-0.238E-03
 d Force = 0.1611096E+01[ 0.138E+01, 0.184E+01]  d Ewald  = 0.1611327E+01-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0795


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.732004    1.018890
  FORCE total and by dimension   17.647691    3.729312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.004135  see above
  kinetic energy EKIN   =        11.759084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245051 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   309.799
 mean temperature <T/S>/<1/S>  :   309.799

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.4384: real time      0.4835
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135961.10 KBytes
  max/ min on nodes  :       6971.09       4320.38

    ORTHCH:  cpu time      0.4107: real time      0.4129
     LOOP+:  cpu time     11.2599: real time     11.3838


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.7338: real time      3.7597
       DOS:  cpu time      0.0073: real time      0.0074
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8698: real time      3.8967

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3967984E-01  (-0.2848035E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0508989 magnetization 

  free energy =  -0.180096441580E+04  energy without entropy=  -0.180096441580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.1922: real time      1.2009
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1667684E-02  (-0.1739713E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0509776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  0.8073

  free energy =  -0.180096608349E+04  energy without entropy=  -0.180096608349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3500: real time      0.3523
  RMM-DIIS:  cpu time      1.4191: real time      1.4295
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0396: real time      2.0539

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4615565E-03  (-0.4539251E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0511643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7061  0.7061

  free energy =  -0.180096654504E+04  energy without entropy=  -0.180096654504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.0460: real time      1.0535
    ORTHCH:  cpu time      0.1298: real time      0.1349
       DOS:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.6014: real time      1.6169

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3853854E-04  (-0.4745878E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0511643 magnetization 

  free energy =  -0.180096658358E+04  energy without entropy=  -0.180096658358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6793: real time      0.6836
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96658358 eV

  energy  without entropy=    -1800.96658358  energy(sigma->0) =    -1800.96658358
 
 d Force =-0.3784687E-01[-0.849E-01, 0.919E-02]  d Energy =-0.3755108E-01-0.296E-03
 d Force = 0.1693883E+01[ 0.146E+01, 0.192E+01]  d Ewald  = 0.1694123E+01-0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.776011    1.022796
  FORCE total and by dimension   17.715351    3.774439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.966584  see above
  kinetic energy EKIN   =        11.721346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245238 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3359: real time      0.3758
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.99 KBytes
  max/ min on nodes  :       6972.08       4319.01

    ORTHCH:  cpu time      0.3729: real time      0.3751
     LOOP+:  cpu time     11.0665: real time     11.1875


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.8643: real time      3.8910
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9963: real time      4.0239

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2812346E-01  (-0.2362773E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0549036 magnetization 

  free energy =  -0.180093842159E+04  energy without entropy=  -0.180093842159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0717
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4476: real time      0.4501
  RMM-DIIS:  cpu time      1.1880: real time      1.1969
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9162: real time      1.9292

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1478807E-02  (-0.1528854E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0551986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972

  free energy =  -0.180093990039E+04  energy without entropy=  -0.180093990039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      1.4179: real time      1.4285
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0369: real time      2.0513

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4019088E-03  (-0.3990597E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0554192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  0.5939  0.5939

  free energy =  -0.180094030230E+04  energy without entropy=  -0.180094030230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0882
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3490: real time      0.3515
  RMM-DIIS:  cpu time      0.9724: real time      0.9811
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5598: real time      1.5748

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3442501E-04  (-0.4141789E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0554192 magnetization 

  free energy =  -0.180094033673E+04  energy without entropy=  -0.180094033673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0580
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6802: real time      0.6852
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94033673 eV

  energy  without entropy=    -1800.94033673  energy(sigma->0) =    -1800.94033673
 
 d Force =-0.2651515E-01[-0.736E-01, 0.205E-01]  d Energy =-0.2624685E-01-0.268E-03
 d Force = 0.1769612E+01[ 0.154E+01, 0.200E+01]  d Ewald  = 0.1769854E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.777249    1.025023
  FORCE total and by dimension   17.753914    3.776075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.940337  see above
  kinetic energy EKIN   =        11.694874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245463 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3477: real time      0.3591
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.62 KBytes
  max/ min on nodes  :       6969.79       4318.73

    ORTHCH:  cpu time      0.3361: real time      0.3384
     LOOP+:  cpu time     11.2271: real time     11.3231


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8551: real time      3.8820
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9850: real time      4.0129

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1659240E-01  (-0.2543297E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0590284 magnetization 

  free energy =  -0.180092370990E+04  energy without entropy=  -0.180092370990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3512: real time      0.3536
  RMM-DIIS:  cpu time      1.2040: real time      1.2130
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8244: real time      1.8374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1391010E-02  (-0.1435210E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0592479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.5362

  free energy =  -0.180092510091E+04  energy without entropy=  -0.180092510091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3426: real time      0.3449
  RMM-DIIS:  cpu time      1.5253: real time      1.5366
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1366: real time      2.1517

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3376159E-03  (-0.3373705E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0594146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300  0.6300

  free energy =  -0.180092543853E+04  energy without entropy=  -0.180092543853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      0.9427: real time      0.9565
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5046: real time      1.5218

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.2363813E-04  (-0.3918767E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0594146 magnetization 

  free energy =  -0.180092546216E+04  energy without entropy=  -0.180092546216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6782: real time      0.6825
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92546216 eV

  energy  without entropy=    -1800.92546216  energy(sigma->0) =    -1800.92546216
 
 d Force =-0.1512649E-01[-0.624E-01, 0.322E-01]  d Energy =-0.1487456E-01-0.252E-03
 d Force = 0.1831616E+01[ 0.160E+01, 0.206E+01]  d Ewald  = 0.1831846E+01-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.735799    1.025743
  FORCE total and by dimension   17.766388    3.734624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.925462  see above
  kinetic energy EKIN   =        11.679732
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.245730 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3281: real time      0.3813
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135934.20 KBytes
  max/ min on nodes  :       6968.82       4318.81

    ORTHCH:  cpu time      0.3375: real time      0.3396
     LOOP+:  cpu time     11.1482: real time     11.2872


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7891: real time      3.8151
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9208: real time      3.9477

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6101379E-02  (-0.2297057E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0622772 magnetization 

  free energy =  -0.180091933715E+04  energy without entropy=  -0.180091933715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3494: real time      0.3524
  RMM-DIIS:  cpu time      1.2517: real time      1.2606
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8709: real time      1.8842

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1473986E-02  (-0.1545891E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0628750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5405
  0.5405

  free energy =  -0.180092081113E+04  energy without entropy=  -0.180092081113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.4739: real time      1.5219
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0944: real time      2.1463

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4017618E-03  (-0.4021669E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0632987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  0.7637  0.7637

  free energy =  -0.180092121290E+04  energy without entropy=  -0.180092121290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      0.9790: real time      0.9899
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5385: real time      1.5536

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1905959E-04  (-0.4431050E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0632987 magnetization 

  free energy =  -0.180092123195E+04  energy without entropy=  -0.180092123195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0563
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6814: real time      0.6859
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92123195 eV

  energy  without entropy=    -1800.92123195  energy(sigma->0) =    -1800.92123195
 
 d Force =-0.4479644E-02[-0.521E-01, 0.432E-01]  d Energy =-0.4230210E-02-0.249E-03
 d Force = 0.1874113E+01[ 0.164E+01, 0.211E+01]  d Ewald  = 0.1874328E+01-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.651783    1.025422
  FORCE total and by dimension   17.760827    3.650144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.921232  see above
  kinetic energy EKIN   =        11.675191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.246041 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3493: real time      0.3612
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.42 KBytes
  max/ min on nodes  :       6968.92       4317.75

    ORTHCH:  cpu time      0.3904: real time      0.3926
     LOOP+:  cpu time     11.1990: real time     11.3301


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.9796: real time      4.0071
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1079: real time      4.1364

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3044200E-02  (-0.2426444E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0658715 magnetization 

  free energy =  -0.180092425709E+04  energy without entropy=  -0.180092425709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0877
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3517: real time      0.3541
  RMM-DIIS:  cpu time      1.1984: real time      1.2072
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8476: real time      1.8605

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1686068E-02  (-0.1757716E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0664740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640

  free energy =  -0.180092594316E+04  energy without entropy=  -0.180092594316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.4304: real time      1.4415
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0503: real time      2.0652

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4871962E-03  (-0.4898813E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0669267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136  0.7136

  free energy =  -0.180092643036E+04  energy without entropy=  -0.180092643036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0621
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      0.9820: real time      0.9895
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5430: real time      1.5560

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2073363E-04  (-0.4616344E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0669267 magnetization 

  free energy =  -0.180092645109E+04  energy without entropy=  -0.180092645109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6761: real time      0.6803
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92645109 eV

  energy  without entropy=    -1800.92645109  energy(sigma->0) =    -1800.92645109
 
 d Force = 0.4918234E-02[-0.432E-01, 0.530E-01]  d Energy = 0.5219138E-02-0.301E-03
 d Force = 0.1892637E+01[ 0.166E+01, 0.213E+01]  d Ewald  = 0.1892838E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.528436    1.024018
  FORCE total and by dimension   17.736510    3.526053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.926451  see above
  kinetic energy EKIN   =        11.680009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.246442 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3459: real time      0.3581
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135935.15 KBytes
  max/ min on nodes  :       6967.29       4318.09

    ORTHCH:  cpu time      0.3475: real time      0.3495
     LOOP+:  cpu time     11.2705: real time     11.3638


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0619: real time      4.0889
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1914: real time      4.2194

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1090178E-01  (-0.3077594E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0694222 magnetization 

  free energy =  -0.180093733214E+04  energy without entropy=  -0.180093733214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3520: real time      0.3544
  RMM-DIIS:  cpu time      1.1881: real time      1.1969
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8103: real time      1.8231

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1475213E-02  (-0.1526136E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0698824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435

  free energy =  -0.180093880735E+04  energy without entropy=  -0.180093880735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.4147: real time      1.4252
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0373: real time      2.0517

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3621035E-03  (-0.3597891E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0701970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677  0.6677

  free energy =  -0.180093916946E+04  energy without entropy=  -0.180093916946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3528: real time      0.3552
  RMM-DIIS:  cpu time      0.9738: real time      0.9813
    ORTHCH:  cpu time      0.1389: real time      0.1474
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5369: real time      1.5558

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2787593E-04  (-0.4176252E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0701970 magnetization 

  free energy =  -0.180093919733E+04  energy without entropy=  -0.180093919733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6811: real time      0.6855
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.93919733 eV

  energy  without entropy=    -1800.93919733  energy(sigma->0) =    -1800.93919733
 
 d Force = 0.1251562E-01[-0.361E-01, 0.612E-01]  d Energy = 0.1274624E-01-0.231E-03
 d Force = 0.1884064E+01[ 0.164E+01, 0.212E+01]  d Ewald  = 0.1884248E+01-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.371990    1.021768
  FORCE total and by dimension   17.697534    3.368538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.939197  see above
  kinetic energy EKIN   =        11.692390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.246807 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3346: real time      0.3839
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.35 KBytes
  max/ min on nodes  :       6968.45       4316.80

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.2859: real time     11.4227


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.9079: real time      3.9341
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0382: real time      4.0653

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1661219E-01  (-0.1921122E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0727174 magnetization 

  free energy =  -0.180095578165E+04  energy without entropy=  -0.180095578165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3481: real time      0.3511
  RMM-DIIS:  cpu time      1.1919: real time      1.2024
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8095: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1239995E-02  (-0.1310494E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0731075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019

  free energy =  -0.180095702164E+04  energy without entropy=  -0.180095702164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.4497: real time      1.4604
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0695: real time      2.0841

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3016933E-03  (-0.3034580E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0733329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5924
  0.5924  0.5924

  free energy =  -0.180095732333E+04  energy without entropy=  -0.180095732333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3567: real time      0.3590
  RMM-DIIS:  cpu time      0.9355: real time      0.9429
    ORTHCH:  cpu time      0.1344: real time      0.1350
       DOS:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5020: real time      1.5129

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2415489E-04  (-0.3470893E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0733329 magnetization 

  free energy =  -0.180095734749E+04  energy without entropy=  -0.180095734749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6763: real time      0.6806
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0491: real time      0.0492
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95734749 eV

  energy  without entropy=    -1800.95734749  energy(sigma->0) =    -1800.95734749
 
 d Force = 0.1790236E-01[-0.313E-01, 0.671E-01]  d Energy = 0.1815016E-01-0.248E-03
 d Force = 0.1846936E+01[ 0.160E+01, 0.209E+01]  d Ewald  = 0.1847107E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.188171    1.018894
  FORCE total and by dimension   17.647758    3.183382
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.957347  see above
  kinetic energy EKIN   =        11.710138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.247209 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3288: real time      0.3894
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135925.76 KBytes
  max/ min on nodes  :       6967.07       4316.26

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     11.1136: real time     11.2539


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7911: real time      3.8169
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9202: real time      3.9468

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1951077E-01  (-0.1983056E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0753805 magnetization 

  free energy =  -0.180097683410E+04  energy without entropy=  -0.180097683410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0848
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3448: real time      0.3476
  RMM-DIIS:  cpu time      1.1972: real time      1.2056
    ORTHCH:  cpu time      0.1405: real time      0.1413
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8354: real time      1.8504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1299310E-02  (-0.1371781E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0759219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446

  free energy =  -0.180097813341E+04  energy without entropy=  -0.180097813341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.4111: real time      1.4216
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0336: real time      2.0479

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3086519E-03  (-0.3117067E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0762309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  0.5960  0.5960

  free energy =  -0.180097844207E+04  energy without entropy=  -0.180097844207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      1.0097: real time      1.0170
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5718: real time      1.5825

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.2199467E-04  (-0.3668376E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0762309 magnetization 

  free energy =  -0.180097846406E+04  energy without entropy=  -0.180097846406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7527: real time      0.7621
    FORCOR:  cpu time      0.1096: real time      0.1100
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.97846406 eV

  energy  without entropy=    -1800.97846406  energy(sigma->0) =    -1800.97846406
 
 d Force = 0.2082425E-01[-0.291E-01, 0.707E-01]  d Energy = 0.2111657E-01-0.292E-03
 d Force = 0.1781249E+01[ 0.153E+01, 0.203E+01]  d Ewald  = 0.1781397E+01-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0922: 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     2.988763    1.015781
  FORCE total and by dimension   17.593844    2.982243
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.978464  see above
  kinetic energy EKIN   =        11.730800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.247664 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3359: real time      0.3828
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135941.34 KBytes
  max/ min on nodes  :       6967.99       4316.97

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     11.1633: real time     11.3188


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7730: real time      3.7990
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9034: real time      3.9304

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1954295E-01  (-0.2003758E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0777102 magnetization 

  free energy =  -0.180099798502E+04  energy without entropy=  -0.180099798502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3544: real time      0.3568
  RMM-DIIS:  cpu time      1.1851: real time      1.1937
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8096: real time      1.8219

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540097E-02  (-0.1649759E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0785435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.180099952511E+04  energy without entropy=  -0.180099952511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.4210: real time      1.4319
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0400: real time      2.0547

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4205801E-03  (-0.4241845E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0790218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181  0.7181

  free energy =  -0.180099994569E+04  energy without entropy=  -0.180099994569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.4139: real time      0.4163
  RMM-DIIS:  cpu time      0.9828: real time      0.9961
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6071: real time      1.6240

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1876314E-04  (-0.4659170E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0790218 magnetization 

  free energy =  -0.180099996446E+04  energy without entropy=  -0.180099996446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6766: real time      0.6809
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99996446 eV

  energy  without entropy=    -1800.99996446  energy(sigma->0) =    -1800.99996446
 
 d Force = 0.2118877E-01[-0.293E-01, 0.717E-01]  d Energy = 0.2150040E-01-0.312E-03
 d Force = 0.1688820E+01[ 0.144E+01, 0.194E+01]  d Ewald  = 0.1688956E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.907805    1.012652
  FORCE total and by dimension   17.539644    2.764721
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.999964  see above
  kinetic energy EKIN   =        11.751832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.248132 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3532: real time      0.3955
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.12 KBytes
  max/ min on nodes  :       6968.13       4316.77

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.0774: real time     11.2025


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0586
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8941: real time      3.9199
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0208: real time      4.0477

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1734267E-01  (-0.2919672E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0803040 magnetization 

  free energy =  -0.180101728837E+04  energy without entropy=  -0.180101728837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3544: real time      0.3568
  RMM-DIIS:  cpu time      1.1884: real time      1.1974
    ORTHCH:  cpu time      0.1413: real time      0.1419
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8143: real time      1.8281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637037E-02  (-0.1764781E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0811146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222

  free energy =  -0.180101892540E+04  energy without entropy=  -0.180101892540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3531: real time      0.3555
  RMM-DIIS:  cpu time      1.4054: real time      1.4160
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0274: real time      2.0418

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3990128E-03  (-0.3991513E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0815440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  0.7692  0.7692

  free energy =  -0.180101932442E+04  energy without entropy=  -0.180101932442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0851
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      1.0099: real time      1.0172
    ORTHCH:  cpu time      0.1398: real time      0.1426
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5982: real time      1.6112

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1730735E-04  (-0.5145173E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0815440 magnetization 

  free energy =  -0.180101934172E+04  energy without entropy=  -0.180101934172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6787: real time      0.6829
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.01934172 eV

  energy  without entropy=    -1801.01934172  energy(sigma->0) =    -1801.01934172
 
 d Force = 0.1908949E-01[-0.320E-01, 0.702E-01]  d Energy = 0.1937727E-01-0.288E-03
 d Force = 0.1572993E+01[ 0.132E+01, 0.183E+01]  d Ewald  = 0.1573117E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.884989    1.010030
  FORCE total and by dimension   17.494239    2.749718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.019342  see above
  kinetic energy EKIN   =        11.770789
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.248553 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.002
 mean temperature <T/S>/<1/S>  :   303.002

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3448: real time      0.3918
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135946.07 KBytes
  max/ min on nodes  :       6969.27       4320.55

    ORTHCH:  cpu time      0.3400: real time      0.3421
     LOOP+:  cpu time     11.1781: real time     11.3059


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      3.8236: real time      3.8495
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9546: real time      3.9815

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1326888E-01  (-0.2385287E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0831365 magnetization 

  free energy =  -0.180103259330E+04  energy without entropy=  -0.180103259330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0622
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      1.2077: real time      1.2163
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8257: real time      1.8402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1464680E-02  (-0.1562182E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0838063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.180103405798E+04  energy without entropy=  -0.180103405798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3608: real time      0.3637
  RMM-DIIS:  cpu time      1.5422: real time      1.5532
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1709: real time      2.1863

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3825934E-03  (-0.3858706E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0841851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180103444057E+04  energy without entropy=  -0.180103444057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3516: real time      0.3539
  RMM-DIIS:  cpu time      0.9788: real time      0.9866
    ORTHCH:  cpu time      0.1387: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5395: real time      1.5516

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1637442E-04  (-0.4418870E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0841851 magnetization 

  free energy =  -0.180103445695E+04  energy without entropy=  -0.180103445695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.6779: real time      0.6821
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03445695 eV

  energy  without entropy=    -1801.03445695  energy(sigma->0) =    -1801.03445695
 
 d Force = 0.1484417E-01[-0.367E-01, 0.664E-01]  d Energy = 0.1511522E-01-0.271E-03
 d Force = 0.1438744E+01[ 0.118E+01, 0.169E+01]  d Ewald  = 0.1438854E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.849564    1.008424
  FORCE total and by dimension   17.466424    2.721327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.034457  see above
  kinetic energy EKIN   =        11.785545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.248912 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.3315: real time      0.3799
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.62 KBytes
  max/ min on nodes  :       6971.20       4318.21

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.1907: real time     11.3194


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8458: real time      3.8712
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9785: real time      4.0047

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7740916E-02  (-0.2143425E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0855131 magnetization 

  free energy =  -0.180104218149E+04  energy without entropy=  -0.180104218149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4240: real time      0.4264
  RMM-DIIS:  cpu time      1.1842: real time      1.1955
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8799: real time      1.8952

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1429787E-02  (-0.1530003E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0861303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246

  free energy =  -0.180104361127E+04  energy without entropy=  -0.180104361127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3510: real time      0.3534
  RMM-DIIS:  cpu time      1.4937: real time      1.5054
    ORTHCH:  cpu time      0.1332: real time      0.1338
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1132: real time      2.1288

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3745223E-03  (-0.3768217E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0864470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112  0.7112

  free energy =  -0.180104398580E+04  energy without entropy=  -0.180104398580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      0.9779: real time      0.9854
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5376: real time      1.5485

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1634546E-04  (-0.4271233E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0864470 magnetization 

  free energy =  -0.180104400214E+04  energy without entropy=  -0.180104400214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04400214 eV

  energy  without entropy=    -1801.04400214  energy(sigma->0) =    -1801.04400214
 
 d Force = 0.9233019E-02[-0.425E-01, 0.610E-01]  d Energy = 0.9545196E-02-0.312E-03
 d Force = 0.1292279E+01[ 0.104E+01, 0.155E+01]  d Ewald  = 0.1292380E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.801813    1.008191
  FORCE total and by dimension   17.462374    2.678587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.044002  see above
  kinetic energy EKIN   =        11.794746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.249256 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3607: real time      0.4099
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135940.83 KBytes
  max/ min on nodes  :       6972.62       4315.52

    ORTHCH:  cpu time      0.3506: real time      0.3528
     LOOP+:  cpu time     11.2510: real time     11.4027


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7244: real time      3.7493
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8522: real time      3.8780

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1666636E-02  (-0.2227910E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0878263 magnetization 

  free energy =  -0.180104565243E+04  energy without entropy=  -0.180104565243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3529: real time      0.3552
  RMM-DIIS:  cpu time      1.1901: real time      1.1988
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470070E-02  (-0.1548332E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0885664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572

  free energy =  -0.180104712250E+04  energy without entropy=  -0.180104712250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.4130: real time      1.4234
    ORTHCH:  cpu time      0.1384: real time      0.1402
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0317: real time      2.0470

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3724128E-03  (-0.3726550E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0889581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875  0.6875

  free energy =  -0.180104749492E+04  energy without entropy=  -0.180104749492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0855
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3456: real time      0.3478
  RMM-DIIS:  cpu time      0.9776: real time      0.9849
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5564: real time      1.5701

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2519148E-04  (-0.4349414E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0889581 magnetization 

  free energy =  -0.180104752011E+04  energy without entropy=  -0.180104752011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6819
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04752011 eV

  energy  without entropy=    -1801.04752011  energy(sigma->0) =    -1801.04752011
 
 d Force = 0.3175997E-02[-0.486E-01, 0.549E-01]  d Energy = 0.3517965E-02-0.342E-03
 d Force = 0.1140522E+01[ 0.888E+00, 0.139E+01]  d Ewald  = 0.1140602E+01-0.799E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.741061    1.009157
  FORCE total and by dimension   17.479115    2.619886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.047520  see above
  kinetic energy EKIN   =        11.797948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.249572 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3515: real time      0.3637
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135937.95 KBytes
  max/ min on nodes  :       6971.84       4318.64

    ORTHCH:  cpu time      0.3389: real time      0.3410
     LOOP+:  cpu time     10.9748: real time     11.0909


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.9551: real time      3.9807
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0844: real time      4.1109

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3936310E-02  (-0.2648347E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0903453 magnetization 

  free energy =  -0.180104355861E+04  energy without entropy=  -0.180104355861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.1895: real time      1.1993
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8234

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489822E-02  (-0.1574357E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0909197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.180104504843E+04  energy without entropy=  -0.180104504843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3530: real time      0.3616
  RMM-DIIS:  cpu time      1.4043: real time      1.4144
    ORTHCH:  cpu time      0.1418: real time      0.1425
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0488

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3553927E-03  (-0.3551582E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0912903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671  0.6671

  free energy =  -0.180104540382E+04  energy without entropy=  -0.180104540382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3462: real time      0.3485
  RMM-DIIS:  cpu time      0.9883: real time      0.9955
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5443: real time      1.5550

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2626638E-04  (-0.4326177E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0912903 magnetization 

  free energy =  -0.180104543009E+04  energy without entropy=  -0.180104543009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6790: real time      0.6834
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04543009 eV

  energy  without entropy=    -1801.04543009  energy(sigma->0) =    -1801.04543009
 
 d Force =-0.2403490E-02[-0.539E-01, 0.491E-01]  d Energy =-0.2090020E-02-0.313E-03
 d Force = 0.9903678E+00[ 0.742E+00, 0.124E+01]  d Ewald  = 0.9904398E+00-0.720E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.794935    1.011415
  FORCE total and by dimension   17.518213    2.549872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.045430  see above
  kinetic energy EKIN   =        11.795623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.249807 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3500: real time      0.3621
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.05 KBytes
  max/ min on nodes  :       6973.23       4319.73

    ORTHCH:  cpu time      0.3400: real time      0.3420
     LOOP+:  cpu time     11.1918: real time     11.2873


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8846: real time      3.9411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0130: real time      4.0704

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8286799E-02  (-0.2456037E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0928565 magnetization 

  free energy =  -0.180103711702E+04  energy without entropy=  -0.180103711702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0716: real time      0.0721
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.3931: real time      0.3956
  RMM-DIIS:  cpu time      1.1868: real time      1.1976
    ORTHCH:  cpu time      0.1405: real time      0.1414
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8635: real time      1.8787

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470120E-02  (-0.1542853E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0934909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.180103858714E+04  energy without entropy=  -0.180103858714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.4617: real time      1.4724
    ORTHCH:  cpu time      0.1376: real time      0.1384
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0803: real time      2.0947

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3608693E-03  (-0.3625411E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0937952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.180103894801E+04  energy without entropy=  -0.180103894801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0786
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      0.9866: real time      0.9937
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5478: real time      1.5764

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2532582E-04  (-0.4289594E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0937952 magnetization 

  free energy =  -0.180103897334E+04  energy without entropy=  -0.180103897334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6767: real time      0.6812
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03897334 eV

  energy  without entropy=    -1801.03897334  energy(sigma->0) =    -1801.03897334
 
 d Force =-0.6697222E-02[-0.578E-01, 0.444E-01]  d Energy =-0.6456750E-02-0.240E-03
 d Force = 0.8480365E+00[ 0.604E+00, 0.109E+01]  d Ewald  = 0.8481022E+00-0.656E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.082308    1.014632
  FORCE total and by dimension   17.573943    2.529416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.038973  see above
  kinetic energy EKIN   =        11.789042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.249931 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3471: real time      0.3583
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.23 KBytes
  max/ min on nodes  :       6970.58       4318.41

    ORTHCH:  cpu time      0.3359: real time      0.3379
     LOOP+:  cpu time     11.2177: real time     11.3563


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8081: real time      3.8336
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9390: real time      3.9654

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1075577E-01  (-0.2711004E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0953804 magnetization 

  free energy =  -0.180102819224E+04  energy without entropy=  -0.180102819224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0938: real time      0.0944
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3514: real time      0.3539
  RMM-DIIS:  cpu time      1.1870: real time      1.1956
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8437: real time      1.8564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1571064E-02  (-0.1682392E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0958185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950

  free energy =  -0.180102976330E+04  energy without entropy=  -0.180102976330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3490: real time      0.3513
  RMM-DIIS:  cpu time      1.4168: real time      1.4273
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0349: real time      2.0492

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3845701E-03  (-0.3864236E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0960476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426  0.7426

  free energy =  -0.180103014787E+04  energy without entropy=  -0.180103014787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0626
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3791: real time      0.3814
  RMM-DIIS:  cpu time      1.0793: real time      1.0869
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6839

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1662918E-04  (-0.4809323E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0960476 magnetization 

  free energy =  -0.180103016450E+04  energy without entropy=  -0.180103016450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7219: real time      0.7289
    FORCOR:  cpu time      0.1454: real time      0.1459
    FORHAR:  cpu time      0.0525: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03016450 eV

  energy  without entropy=    -1801.03016450  energy(sigma->0) =    -1801.03016450
 
 d Force =-0.9148823E-02[-0.597E-01, 0.414E-01]  d Energy =-0.8808836E-02-0.340E-03
 d Force = 0.7182774E+00[ 0.479E+00, 0.957E+00]  d Ewald  = 0.7183440E+00-0.666E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.321176    1.017963
  FORCE total and by dimension   17.631645    2.877471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.030165  see above
  kinetic energy EKIN   =        11.780018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.250146 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3479: real time      0.3634
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135949.12 KBytes
  max/ min on nodes  :       6970.85       4316.67

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.2959: real time     11.3921


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7921: real time      3.8174
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9190: real time      3.9452

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1120623E-01  (-0.2686544E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0976193 magnetization 

  free energy =  -0.180101894164E+04  energy without entropy=  -0.180101894164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.1929: real time      1.2045
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8121: real time      1.8276

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1501091E-02  (-0.1629855E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0981934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.5914

  free energy =  -0.180102044273E+04  energy without entropy=  -0.180102044273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      1.4147: real time      1.4251
    ORTHCH:  cpu time      0.1849: real time      0.1857
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0745: real time      0.0748
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0941: real time      2.1085

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3741853E-03  (-0.3757291E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0985428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  0.8197  0.8197

  free energy =  -0.180102081691E+04  energy without entropy=  -0.180102081691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3514: real time      0.3538
  RMM-DIIS:  cpu time      1.0030: real time      1.0103
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5645: real time      1.5753

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1640499E-04  (-0.4938744E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0985428 magnetization 

  free energy =  -0.180102083332E+04  energy without entropy=  -0.180102083332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6921: real time      0.6964
    FORCOR:  cpu time      0.1290: real time      0.1300
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.02083332 eV

  energy  without entropy=    -1801.02083332  energy(sigma->0) =    -1801.02083332
 
 d Force =-0.9531470E-02[-0.596E-01, 0.405E-01]  d Energy =-0.9331182E-02-0.200E-03
 d Force = 0.6039677E+00[ 0.370E+00, 0.837E+00]  d Ewald  = 0.6040350E+00-0.674E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.476728    1.020872
  FORCE total and by dimension   17.682016    3.119464
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.020833  see above
  kinetic energy EKIN   =        11.770596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.250237 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3271: real time      0.3956
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135951.96 KBytes
  max/ min on nodes  :       6969.38       4316.35

    ORTHCH:  cpu time      0.3357: real time      0.3377
     LOOP+:  cpu time     11.1229: real time     11.2703


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.1435: real time      4.1728
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.2767: real time      4.3069

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9822368E-02  (-0.2341639E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1001130 magnetization 

  free energy =  -0.180101099455E+04  energy without entropy=  -0.180101099455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3517: real time      0.3550
  RMM-DIIS:  cpu time      1.1886: real time      1.1994
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1440434E-02  (-0.1540993E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1005008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.180101243498E+04  energy without entropy=  -0.180101243498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3442: real time      0.3464
  RMM-DIIS:  cpu time      1.4188: real time      1.4290
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0313: real time      2.0452

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3652818E-03  (-0.3647858E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1007735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  0.7744  0.7744

  free energy =  -0.180101280026E+04  energy without entropy=  -0.180101280026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.1324
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3514: real time      0.3538
  RMM-DIIS:  cpu time      0.9798: real time      0.9874
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5452: real time      1.6270

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1914212E-04  (-0.4483483E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1007735 magnetization 

  free energy =  -0.180101281940E+04  energy without entropy=  -0.180101281940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6815: real time      0.6858
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.01281940 eV

  energy  without entropy=    -1801.01281940  energy(sigma->0) =    -1801.01281940
 
 d Force =-0.8276727E-02[-0.581E-01, 0.415E-01]  d Energy =-0.8013915E-02-0.263E-03
 d Force = 0.5058752E+00[ 0.278E+00, 0.734E+00]  d Ewald  = 0.5059467E+00-0.715E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.529190    1.022968
  FORCE total and by dimension   17.718328    3.244357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.012819  see above
  kinetic energy EKIN   =        11.762395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.250425 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3483: real time      0.3610
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135955.69 KBytes
  max/ min on nodes  :       6971.98       4316.68

    ORTHCH:  cpu time      0.3317: real time      0.3344
     LOOP+:  cpu time     11.3811: real time     11.5668


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8443: real time      3.8707
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9753: real time      4.0026

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7817670E-02  (-0.2575268E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1019694 magnetization 

  free energy =  -0.180100498259E+04  energy without entropy=  -0.180100498259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1243: real time      0.1249
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.3527: real time      0.3550
  RMM-DIIS:  cpu time      1.2138: real time      1.2248
    ORTHCH:  cpu time      0.1587: real time      0.1595
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9419: real time      1.9570

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555263E-02  (-0.1615112E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1026784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.180100653786E+04  energy without entropy=  -0.180100653786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.4412: real time      0.4466
  RMM-DIIS:  cpu time      1.4228: real time      1.4334
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1347: real time      2.1523

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4098980E-03  (-0.4056016E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1031316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6754
  0.6754  0.6754

  free energy =  -0.180100694775E+04  energy without entropy=  -0.180100694775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3517: real time      0.3541
  RMM-DIIS:  cpu time      1.6455: real time      1.6546
    ORTHCH:  cpu time      0.1459: real time      0.1478
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      2.2174: real time      2.2312

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3143268E-04  (-0.4471800E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1031316 magnetization 

  free energy =  -0.180100697919E+04  energy without entropy=  -0.180100697919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0586
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6641: real time      0.6683
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00697919 eV

  energy  without entropy=    -1801.00697919  energy(sigma->0) =    -1801.00697919
 
 d Force =-0.6124219E-02[-0.559E-01, 0.436E-01]  d Energy =-0.5840218E-02-0.284E-03
 d Force = 0.4229363E+00[ 0.200E+00, 0.646E+00]  d Ewald  = 0.4230212E+00-0.848E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.467691    1.024015
  FORCE total and by dimension   17.736466    3.246609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.006979  see above
  kinetic energy EKIN   =        11.756300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.250679 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3327: real time      0.3815
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135967.57 KBytes
  max/ min on nodes  :       6972.99       4318.47

    ORTHCH:  cpu time      0.3377: real time      0.3398
     LOOP+:  cpu time     11.9571: real time     12.0931


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8925: real time      3.9180
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0204: real time      4.0468

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5490616E-02  (-0.2902747E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1042792 magnetization 

  free energy =  -0.180100145714E+04  energy without entropy=  -0.180100145714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.2701: real time      1.2825
    ORTHCH:  cpu time      0.1462: real time      0.1470
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8943: real time      1.9106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1548865E-02  (-0.1609181E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1048231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.180100300600E+04  energy without entropy=  -0.180100300600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.4447: real time      1.4594
    ORTHCH:  cpu time      0.1337: real time      0.1344
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0612: real time      2.0799

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3860497E-03  (-0.3801575E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1052004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.180100339205E+04  energy without entropy=  -0.180100339205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3472: real time      0.3496
  RMM-DIIS:  cpu time      1.0225: real time      1.0302
    ORTHCH:  cpu time      0.1504: real time      0.1552
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5924: real time      1.6078

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3477354E-04  (-0.4500305E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1052004 magnetization 

  free energy =  -0.180100342683E+04  energy without entropy=  -0.180100342683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6815: real time      0.6857
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00342683 eV

  energy  without entropy=    -1801.00342683  energy(sigma->0) =    -1801.00342683
 
 d Force =-0.3823393E-02[-0.537E-01, 0.461E-01]  d Energy =-0.3552361E-02-0.271E-03
 d Force = 0.3527733E+00[ 0.134E+00, 0.571E+00]  d Ewald  = 0.3528669E+00-0.936E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0864


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.296068    1.024347
  FORCE total and by dimension   17.742204    3.132915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.003427  see above
  kinetic energy EKIN   =        11.752466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.250961 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.755
 mean temperature <T/S>/<1/S>  :   304.755

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3491: real time      0.3860
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135967.26 KBytes
  max/ min on nodes  :       6975.09       4318.79

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     11.2908: real time     11.4255


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8645: real time      3.8911
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9954: real time      4.0229

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3958428E-02  (-0.2819550E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1063954 magnetization 

  free energy =  -0.180099943362E+04  energy without entropy=  -0.180099943362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3487: real time      0.3510
  RMM-DIIS:  cpu time      1.1912: real time      1.2001
    ORTHCH:  cpu time      0.1403: real time      0.1412
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628215E-02  (-0.1689831E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1070548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058

  free energy =  -0.180100106184E+04  energy without entropy=  -0.180100106184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3460: real time      0.3483
  RMM-DIIS:  cpu time      1.4167: real time      1.4271
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0336: real time      2.0479

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4152754E-03  (-0.4093667E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1074131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417  0.6417

  free energy =  -0.180100147712E+04  energy without entropy=  -0.180100147712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      0.9853: real time      0.9926
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5714: real time      1.5822

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3747224E-04  (-0.4557960E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1074131 magnetization 

  free energy =  -0.180100151459E+04  energy without entropy=  -0.180100151459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.6776: real time      0.6820
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00151459 eV

  energy  without entropy=    -1801.00151459  energy(sigma->0) =    -1801.00151459
 
 d Force =-0.2161037E-02[-0.524E-01, 0.481E-01]  d Energy =-0.1912239E-02-0.249E-03
 d Force = 0.2928075E+00[ 0.781E-01, 0.507E+00]  d Ewald  = 0.2929039E+00-0.963E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0859


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.026961    1.024141
  FORCE total and by dimension   17.738636    2.916497
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.001515  see above
  kinetic energy EKIN   =        11.750267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.251248 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3559: real time      0.4180
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135974.86 KBytes
  max/ min on nodes  :       6977.54       4318.85

    ORTHCH:  cpu time      0.3430: real time      0.3449
     LOOP+:  cpu time     11.1426: real time     11.2904


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0184: real time      4.0446
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1461: real time      4.1732

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3401541E-02  (-0.3178323E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1086425 magnetization 

  free energy =  -0.180099807557E+04  energy without entropy=  -0.180099807557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3537: real time      0.3561
  RMM-DIIS:  cpu time      1.1896: real time      1.1984
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8128: real time      1.8255

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1736106E-02  (-0.1784064E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1091331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.180099981168E+04  energy without entropy=  -0.180099981168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3509: real time      0.3533
  RMM-DIIS:  cpu time      1.4114: real time      1.4220
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0320: real time      2.0464

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4259252E-03  (-0.4221339E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1093943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936  0.5936

  free energy =  -0.180100023761E+04  energy without entropy=  -0.180100023761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3496: real time      0.3520
  RMM-DIIS:  cpu time      0.9849: real time      0.9988
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5459: real time      1.5634

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.4227419E-04  (-0.5256338E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1093943 magnetization 

  free energy =  -0.180100027988E+04  energy without entropy=  -0.180100027988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7411: real time      0.7455
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00027988 eV

  energy  without entropy=    -1801.00027988  energy(sigma->0) =    -1801.00027988
 
 d Force =-0.1552431E-02[-0.522E-01, 0.491E-01]  d Energy =-0.1234708E-02-0.318E-03
 d Force = 0.2404477E+00[ 0.288E-01, 0.452E+00]  d Ewald  = 0.2405461E+00-0.984E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.772197    1.024228
  FORCE total and by dimension   17.740147    2.614118
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.000280  see above
  kinetic energy EKIN   =        11.748673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.251606 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3343: real time      0.3855
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135979.03 KBytes
  max/ min on nodes  :       6978.24       4320.45

    ORTHCH:  cpu time      0.3354: real time      0.3375
     LOOP+:  cpu time     11.3018: real time     11.4372


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7692: real time      3.7952
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9032: real time      3.9300

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3864858E-02  (-0.3644634E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1102679 magnetization 

  free energy =  -0.180099637275E+04  energy without entropy=  -0.180099637275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.2348: real time      1.2438
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8555: real time      1.8681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724513E-02  (-0.1788624E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1108484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  0.5327

  free energy =  -0.180099809726E+04  energy without entropy=  -0.180099809726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4052: real time      1.4160
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0230: real time      2.0375

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4032353E-03  (-0.3997789E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1112788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.180099850050E+04  energy without entropy=  -0.180099850050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      0.9983: real time      1.0122
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5569: real time      1.5743

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3424248E-04  (-0.5338026E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1112788 magnetization 

  free energy =  -0.180099853474E+04  energy without entropy=  -0.180099853474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6752: real time      0.6794
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99853474 eV

  energy  without entropy=    -1800.99853474  energy(sigma->0) =    -1800.99853474
 
 d Force =-0.2024490E-02[-0.531E-01, 0.490E-01]  d Energy =-0.1745142E-02-0.279E-03
 d Force = 0.1939531E+00[-0.151E-01, 0.403E+00]  d Ewald  = 0.1940382E+00-0.851E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.785206    1.024956
  FORCE total and by dimension   17.752760    2.532319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.998535  see above
  kinetic energy EKIN   =        11.746621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.251914 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3291: real time      0.4253
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135972.05 KBytes
  max/ min on nodes  :       6980.68       4319.76

    ORTHCH:  cpu time      0.3372: real time      0.3393
     LOOP+:  cpu time     11.0316: real time     11.2119


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8716: real time      3.8979
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9992: real time      4.0264

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5006185E-02  (-0.2399095E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1120242 magnetization 

  free energy =  -0.180099349431E+04  energy without entropy=  -0.180099349431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0623
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.1899: real time      1.1986
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591889E-02  (-0.1667697E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1125679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4866
  0.4866

  free energy =  -0.180099508620E+04  energy without entropy=  -0.180099508620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4699: real time      1.4805
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0886: real time      2.1029

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4056161E-03  (-0.4076111E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1130196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234  0.7234

  free energy =  -0.180099549182E+04  energy without entropy=  -0.180099549182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.4642: real time      0.4671
  RMM-DIIS:  cpu time      0.9819: real time      0.9892
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6847: real time      1.6961

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1943964E-04  (-0.4696755E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1130196 magnetization 

  free energy =  -0.180099551126E+04  energy without entropy=  -0.180099551126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6820: real time      0.6862
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99551126 eV

  energy  without entropy=    -1800.99551126  energy(sigma->0) =    -1800.99551126
 
 d Force =-0.3270991E-02[-0.545E-01, 0.479E-01]  d Energy =-0.3023483E-02-0.248E-03
 d Force = 0.1523846E+00[-0.543E-01, 0.359E+00]  d Ewald  = 0.1524558E+00-0.712E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.779423    1.026730
  FORCE total and by dimension   17.783480    2.614015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.995511  see above
  kinetic energy EKIN   =        11.743353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252158 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3482: real time      0.3600
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135974.00 KBytes
  max/ min on nodes  :       6981.47       4319.64

    ORTHCH:  cpu time      0.3360: real time      0.3380
     LOOP+:  cpu time     11.3068: real time     11.3999


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7692: real time      3.7948
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8998: real time      3.9265

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6237512E-02  (-0.2377578E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1139218 magnetization 

  free energy =  -0.180098925430E+04  energy without entropy=  -0.180098925430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3490: real time      0.3515
  RMM-DIIS:  cpu time      1.1896: real time      1.1982
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1521432E-02  (-0.1578591E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1144066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4853
  0.4853

  free energy =  -0.180099077574E+04  energy without entropy=  -0.180099077574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4329: real time      0.4354
  RMM-DIIS:  cpu time      1.4006: real time      1.4109
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1052: real time      2.1194

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3547112E-03  (-0.3551766E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1147194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163  0.7163

  free energy =  -0.180099113045E+04  energy without entropy=  -0.180099113045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      1.0431: real time      1.0576
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5992: real time      1.6171

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2615740E-04  (-0.4884052E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1147194 magnetization 

  free energy =  -0.180099115660E+04  energy without entropy=  -0.180099115660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7198: real time      0.7279
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99115660 eV

  energy  without entropy=    -1800.99115660  energy(sigma->0) =    -1800.99115660
 
 d Force =-0.4615064E-02[-0.558E-01, 0.465E-01]  d Energy =-0.4354651E-02-0.260E-03
 d Force = 0.1157171E+00[-0.888E-01, 0.320E+00]  d Ewald  = 0.1157719E+00-0.548E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.778311    1.029658
  FORCE total and by dimension   17.834208    2.678873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.991157  see above
  kinetic energy EKIN   =        11.738781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252375 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3274: real time      0.3870
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135973.94 KBytes
  max/ min on nodes  :       6981.35       4319.06

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.1552: real time     11.3018


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8362: real time      3.8613
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9663: real time      3.9923

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7012207E-02  (-0.2635559E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1154627 magnetization 

  free energy =  -0.180098411824E+04  energy without entropy=  -0.180098411824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3429: real time      0.3452
  RMM-DIIS:  cpu time      1.1948: real time      1.2037
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8059: real time      1.8195

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1521990E-02  (-0.1583015E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1158443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  0.6427

  free energy =  -0.180098564023E+04  energy without entropy=  -0.180098564023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      1.4005: real time      1.4111
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0189: real time      2.0333

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3444577E-03  (-0.3427736E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1161323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  0.7685  0.7685

  free energy =  -0.180098598469E+04  energy without entropy=  -0.180098598469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      0.9712: real time      0.9785
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5300: real time      1.5409

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2979474E-04  (-0.4564686E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1161323 magnetization 

  free energy =  -0.180098601448E+04  energy without entropy=  -0.180098601448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6764: real time      0.6829
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98601448 eV

  energy  without entropy=    -1800.98601448  energy(sigma->0) =    -1800.98601448
 
 d Force =-0.5378826E-02[-0.563E-01, 0.456E-01]  d Energy =-0.5142122E-02-0.237E-03
 d Force = 0.8447953E-01[-0.118E+00, 0.287E+00]  d Ewald  = 0.8452037E-01-0.408E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.904333    1.033353
  FORCE total and by dimension   17.898202    2.737705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.986014  see above
  kinetic energy EKIN   =        11.733478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252537 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3324: real time      0.3816
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135965.07 KBytes
  max/ min on nodes  :       6981.71       4317.99

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.0200: real time     11.1484


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.8646: real time      3.8900
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9959: real time      4.0222

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6871613E-02  (-0.2671505E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1165622 magnetization 

  free energy =  -0.180097911307E+04  energy without entropy=  -0.180097911307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0820
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4280: real time      0.4305
  RMM-DIIS:  cpu time      1.3335: real time      1.3424
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0491: real time      2.0643

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666220E-02  (-0.1747908E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1170989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  0.8046

  free energy =  -0.180098077929E+04  energy without entropy=  -0.180098077929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.4110: real time      1.4217
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0293: real time      2.0436

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4229097E-03  (-0.4188792E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1174907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.180098120220E+04  energy without entropy=  -0.180098120220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3448: real time      0.3470
  RMM-DIIS:  cpu time      0.9887: real time      0.9994
    ORTHCH:  cpu time      0.1350: real time      0.1356
       DOS:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5439: real time      1.5579

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3898021E-04  (-0.4714167E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1174907 magnetization 

  free energy =  -0.180098124118E+04  energy without entropy=  -0.180098124118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6766: real time      0.6810
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98124118 eV

  energy  without entropy=    -1800.98124118  energy(sigma->0) =    -1800.98124118
 
 d Force =-0.4970040E-02[-0.556E-01, 0.456E-01]  d Energy =-0.4773297E-02-0.197E-03
 d Force = 0.5925831E-01[-0.142E+00, 0.260E+00]  d Ewald  = 0.5928134E-01-0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.215107    1.037343
  FORCE total and by dimension   17.967310    3.058828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.981241  see above
  kinetic energy EKIN   =        11.728603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252638 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3334: real time      0.3842
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135975.66 KBytes
  max/ min on nodes  :       6981.42       4322.23

    ORTHCH:  cpu time      0.3372: real time      0.3391
     LOOP+:  cpu time     11.3166: real time     11.4666


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9276: real time      3.9534
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0567: real time      4.0833

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4816788E-02  (-0.3082197E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1179855 magnetization 

  free energy =  -0.180097638542E+04  energy without entropy=  -0.180097638542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3466: real time      0.3496
  RMM-DIIS:  cpu time      1.2991: real time      1.3094
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9148: real time      1.9296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1725175E-02  (-0.1768504E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1182636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.180097811059E+04  energy without entropy=  -0.180097811059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3458: real time      0.3482
  RMM-DIIS:  cpu time      1.4177: real time      1.4281
    ORTHCH:  cpu time      0.1412: real time      0.1472
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0357: real time      2.0554

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4162646E-03  (-0.4135679E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1185006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5474
  0.5474  0.5474

  free energy =  -0.180097852686E+04  energy without entropy=  -0.180097852686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.6468: real time      1.6558
    ORTHCH:  cpu time      0.8879: real time      0.8907
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9565: real time      2.9711

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.4116882E-04  (-0.4657074E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1185006 magnetization 

  free energy =  -0.180097856803E+04  energy without entropy=  -0.180097856803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.97856803 eV

  energy  without entropy=    -1800.97856803  energy(sigma->0) =    -1800.97856803
 
 d Force =-0.2854919E-02[-0.529E-01, 0.472E-01]  d Energy =-0.2673159E-02-0.182E-03
 d Force = 0.4009063E-01[-0.159E+00, 0.239E+00]  d Ewald  = 0.4010324E-01-0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.492631    1.041056
  FORCE total and by dimension   18.031622    3.344586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.978568  see above
  kinetic energy EKIN   =        11.725846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252722 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3485: real time      0.3600
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135970.55 KBytes
  max/ min on nodes  :       6984.66       4320.52

    ORTHCH:  cpu time      0.3379: real time      0.3397
     LOOP+:  cpu time     12.6813: real time     12.7998


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7977: real time      3.8232
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9278: real time      3.9543

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7847663E-03  (-0.3132168E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1187228 magnetization 

  free energy =  -0.180097774209E+04  energy without entropy=  -0.180097774209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3443: real time      0.3469
  RMM-DIIS:  cpu time      1.1931: real time      1.2017
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8083: real time      1.8218

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624491E-02  (-0.1668921E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1190542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4908
  0.4908

  free energy =  -0.180097936658E+04  energy without entropy=  -0.180097936658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.4158: real time      1.4265
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0343: real time      2.0489

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3785137E-03  (-0.3738974E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1193382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247  0.6247

  free energy =  -0.180097974510E+04  energy without entropy=  -0.180097974510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0620
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.0293: real time      1.0368
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5877: real time      1.6010

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3285569E-04  (-0.4724054E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1193382 magnetization 

  free energy =  -0.180097977795E+04  energy without entropy=  -0.180097977795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.7375: real time      0.7421
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0825: real time      0.0827
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.97977795 eV

  energy  without entropy=    -1800.97977795  energy(sigma->0) =    -1800.97977795
 
 d Force = 0.9660475E-03[-0.487E-01, 0.506E-01]  d Energy = 0.1209925E-02-0.244E-03
 d Force = 0.2611923E-01[-0.173E+00, 0.225E+00]  d Ewald  = 0.2612801E-01-0.878E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0909


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.720520    1.043834
  FORCE total and by dimension   18.079737    3.578888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.979778  see above
  kinetic energy EKIN   =        11.726888
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.252890 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3401: real time      0.3597
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135972.00 KBytes
  max/ min on nodes  :       6987.75       4324.25

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.1720: real time     11.2716


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8234: real time      3.8486
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9510: real time      3.9771

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4637725E-02  (-0.2242524E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1189696 magnetization 

  free energy =  -0.180098438282E+04  energy without entropy=  -0.180098438282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1019: real time      0.1025
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3557
  RMM-DIIS:  cpu time      1.1888: real time      1.1974
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8526: real time      1.8670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1458913E-02  (-0.1536005E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1194669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4875
  0.4875

  free energy =  -0.180098584173E+04  energy without entropy=  -0.180098584173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3457: real time      0.3481
  RMM-DIIS:  cpu time      1.4205: real time      1.4312
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0362: real time      2.0507

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3751612E-03  (-0.3770088E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1198607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  0.7979  0.7979

  free energy =  -0.180098621689E+04  energy without entropy=  -0.180098621689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0723
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.3970: real time      0.3994
  RMM-DIIS:  cpu time      0.9846: real time      0.9921
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.6083: real time      1.6195

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1672508E-04  (-0.4668041E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1198607 magnetization 

  free energy =  -0.180098623362E+04  energy without entropy=  -0.180098623362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6782: real time      0.6823
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98623362 eV

  energy  without entropy=    -1800.98623362  energy(sigma->0) =    -1800.98623362
 
 d Force = 0.6216470E-02[-0.430E-01, 0.554E-01]  d Energy = 0.6455668E-02-0.239E-03
 d Force = 0.1527960E-01[-0.184E+00, 0.214E+00]  d Ewald  = 0.1529696E-01-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.886551    1.044929
  FORCE total and by dimension   18.098699    3.748803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.986234  see above
  kinetic energy EKIN   =        11.733136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.253098 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.697
 mean temperature <T/S>/<1/S>  :   303.697

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3717: real time      0.4432
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.70 KBytes
  max/ min on nodes  :       6986.48       4324.09

    ORTHCH:  cpu time      0.3392: real time      0.3413
     LOOP+:  cpu time     11.1875: real time     11.3377


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.9917: real time      4.0177
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1250: real time      4.1519

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1045296E-01  (-0.2683179E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1189727 magnetization 

  free energy =  -0.180099666986E+04  energy without entropy=  -0.180099666986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3645: real time      0.3675
  RMM-DIIS:  cpu time      1.1967: real time      1.2075
    ORTHCH:  cpu time      0.1476: real time      0.1483
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8410: real time      1.8564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537897E-02  (-0.1602617E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1197092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5463
  0.5463

  free energy =  -0.180099820775E+04  energy without entropy=  -0.180099820775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0915
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3450: real time      0.3472
  RMM-DIIS:  cpu time      1.4268: real time      1.4375
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0441: real time      2.0889

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3675040E-03  (-0.3681299E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1202361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  0.7805  0.7805

  free energy =  -0.180099857526E+04  energy without entropy=  -0.180099857526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      0.9978: real time      1.0050
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5596: real time      1.5701

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2510116E-04  (-0.4921347E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1202361 magnetization 

  free energy =  -0.180099860036E+04  energy without entropy=  -0.180099860036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6769: real time      0.6812
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99860036 eV

  energy  without entropy=    -1800.99860036  energy(sigma->0) =    -1800.99860036
 
 d Force = 0.1216526E-01[-0.371E-01, 0.614E-01]  d Energy = 0.1236674E-01-0.201E-03
 d Force = 0.4778838E-02[-0.195E+00, 0.205E+00]  d Ewald  = 0.4805521E-02-0.267E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.981819    1.043983
  FORCE total and by dimension   18.082309    3.844608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.998600  see above
  kinetic energy EKIN   =        11.745271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.253329 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.3437: real time      0.3594
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135962.77 KBytes
  max/ min on nodes  :       6986.42       4324.26

    ORTHCH:  cpu time      0.3378: real time      0.3399
     LOOP+:  cpu time     11.2814: real time     11.4077


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7214: real time      3.7459
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8543: real time      3.8796

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1587080E-01  (-0.2634901E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1192771 magnetization 

  free energy =  -0.180101444606E+04  energy without entropy=  -0.180101444606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.2497: real time      1.2585
    ORTHCH:  cpu time      0.1403: real time      0.1408
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8708: real time      1.8833

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1575914E-02  (-0.1623528E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1197825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.180101602197E+04  energy without entropy=  -0.180101602197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0947
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4189: real time      0.4213
  RMM-DIIS:  cpu time      1.4952: real time      1.5059
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1873: real time      2.2328

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4005841E-03  (-0.3953435E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1201346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  0.7457  0.7457

  free energy =  -0.180101642255E+04  energy without entropy=  -0.180101642255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3542: real time      0.3564
  RMM-DIIS:  cpu time      0.9742: real time      0.9818
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5383: real time      1.5494

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3875492E-04  (-0.4744462E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1201346 magnetization 

  free energy =  -0.180101646131E+04  energy without entropy=  -0.180101646131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0591: real time      0.0594
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6785: real time      0.6826
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.01646131 eV

  energy  without entropy=    -1801.01646131  energy(sigma->0) =    -1801.01646131
 
 d Force = 0.1767042E-01[-0.317E-01, 0.671E-01]  d Energy = 0.1786095E-01-0.191E-03
 d Force =-0.9406534E-02[-0.212E+00, 0.193E+00]  d Ewald  =-0.9374644E-02-0.319E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.999528    1.040603
  FORCE total and by dimension   18.023781    3.859489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.016461  see above
  kinetic energy EKIN   =        11.762842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.253619 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3495: real time      0.3616
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135955.48 KBytes
  max/ min on nodes  :       6984.96       4323.38

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.1756: real time     11.2934


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.7912: real time      3.8172
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0790: real time      0.0794
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9477: real time      3.9748

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1994027E-01  (-0.2538420E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1193540 magnetization 

  free energy =  -0.180103636283E+04  energy without entropy=  -0.180103636283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3679: real time      0.3702
  RMM-DIIS:  cpu time      1.1894: real time      1.1979
    ORTHCH:  cpu time      0.1363: real time      0.1369
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8296: real time      1.8421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1568877E-02  (-0.1636207E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1198466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  0.8002

  free energy =  -0.180103793170E+04  energy without entropy=  -0.180103793170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3523
  RMM-DIIS:  cpu time      1.4352: real time      1.4459
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0564: real time      2.0710

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4139912E-03  (-0.4081270E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1201709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196  0.6196

  free energy =  -0.180103834570E+04  energy without entropy=  -0.180103834570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3485: real time      0.3509
  RMM-DIIS:  cpu time      0.9803: real time      0.9874
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5415: real time      1.5523

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3850821E-04  (-0.4407999E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1201709 magnetization 

  free energy =  -0.180103838420E+04  energy without entropy=  -0.180103838420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6752: real time      0.6794
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03838420 eV

  energy  without entropy=    -1801.03838420  energy(sigma->0) =    -1801.03838420
 
 d Force = 0.2167021E-01[-0.283E-01, 0.716E-01]  d Energy = 0.2192290E-01-0.253E-03
 d Force =-0.3122055E-01[-0.237E+00, 0.175E+00]  d Ewald  =-0.3116770E-01-0.529E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1046: real time      0.1051


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.938829    1.035180
  FORCE total and by dimension   17.929836    3.792039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.038384  see above
  kinetic energy EKIN   =        11.784351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.254033 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3442: real time      0.3947
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135952.48 KBytes
  max/ min on nodes  :       6987.25       4324.65

    ORTHCH:  cpu time      0.3356: real time      0.3376
     LOOP+:  cpu time     11.1087: real time     11.2538


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.7817: real time      3.8076
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9093: real time      3.9367

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2134537E-01  (-0.2999766E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1192158 magnetization 

  free energy =  -0.180105969106E+04  energy without entropy=  -0.180105969106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.1897: real time      1.1983
    ORTHCH:  cpu time      0.1416: real time      0.1423
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552051E-02  (-0.1595686E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1195903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.180106124311E+04  energy without entropy=  -0.180106124311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3506: real time      0.3530
  RMM-DIIS:  cpu time      1.4130: real time      1.4238
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0337: real time      2.0486

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3687457E-03  (-0.3638166E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1198253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5529
  0.5529  0.5529

  free energy =  -0.180106161186E+04  energy without entropy=  -0.180106161186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0816
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      0.9903: real time      0.9979
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5508: real time      1.5826

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3845839E-04  (-0.4456648E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1198253 magnetization 

  free energy =  -0.180106165032E+04  energy without entropy=  -0.180106165032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6807: real time      0.6847
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.06165032 eV

  energy  without entropy=    -1801.06165032  energy(sigma->0) =    -1801.06165032
 
 d Force = 0.2302979E-01[-0.277E-01, 0.738E-01]  d Energy = 0.2326611E-01-0.236E-03
 d Force =-0.6429537E-01[-0.275E+00, 0.146E+00]  d Ewald  =-0.6423669E-01-0.587E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.803611    1.027956
  FORCE total and by dimension   17.804718    3.645033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.061650  see above
  kinetic energy EKIN   =        11.807172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.254479 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3620: real time      0.3734
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135956.77 KBytes
  max/ min on nodes  :       6989.99       4325.42

    ORTHCH:  cpu time      0.3396: real time      0.3417
     LOOP+:  cpu time     11.0414: real time     11.1621


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9334: real time      3.9643
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0635: real time      4.0954

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1908470E-01  (-0.2480854E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1183332 magnetization 

  free energy =  -0.180108069655E+04  energy without entropy=  -0.180108069655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0625
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3473: real time      0.3499
  RMM-DIIS:  cpu time      1.1919: real time      1.2004
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552391E-02  (-0.1615492E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1191069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.5247

  free energy =  -0.180108224895E+04  energy without entropy=  -0.180108224894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3450: real time      0.3473
  RMM-DIIS:  cpu time      1.4308: real time      1.4414
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0459: real time      2.0603

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4006484E-03  (-0.3998939E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1195573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  0.7087  0.7087

  free energy =  -0.180108264959E+04  energy without entropy=  -0.180108264959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0831
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      0.9923: real time      0.9995
    ORTHCH:  cpu time      0.1419: real time      0.1427
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5777: real time      1.5884

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2699446E-04  (-0.4772833E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1195573 magnetization 

  free energy =  -0.180108267659E+04  energy without entropy=  -0.180108267659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6774: real time      0.6820
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08267659 eV

  energy  without entropy=    -1801.08267659  energy(sigma->0) =    -1801.08267659
 
 d Force = 0.2074900E-01[-0.311E-01, 0.726E-01]  d Energy = 0.2102627E-01-0.277E-03
 d Force =-0.1110395E+00[-0.327E+00, 0.105E+00]  d Ewald  =-0.1109815E+00-0.580E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.604020    1.019615
  FORCE total and by dimension   17.660255    3.428212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.082677  see above
  kinetic energy EKIN   =        11.827688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.254989 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.3323: real time      0.3834
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.88 KBytes
  max/ min on nodes  :       6991.99       4324.55

    ORTHCH:  cpu time      0.3351: real time      0.3371
     LOOP+:  cpu time     11.1938: real time     11.3288


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.0573: real time      4.0873
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1891: real time      4.2199

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1259555E-01  (-0.2860539E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1180006 magnetization 

  free energy =  -0.180109524515E+04  energy without entropy=  -0.180109524514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3534: real time      0.3567
  RMM-DIIS:  cpu time      1.1878: real time      1.1974
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8132: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675195E-02  (-0.1760872E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1186967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  0.5784

  free energy =  -0.180109692034E+04  energy without entropy=  -0.180109692033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.4806: real time      1.4908
    ORTHCH:  cpu time      0.1393: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0983: real time      2.1130

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4251225E-03  (-0.4226869E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1191190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  0.8084  0.8084

  free energy =  -0.180109734547E+04  energy without entropy=  -0.180109734545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3505
  RMM-DIIS:  cpu time      1.0090: real time      1.0163
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5689: real time      1.5798

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2546063E-04  (-0.5234469E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1191190 magnetization 

  free energy =  -0.180109737093E+04  energy without entropy=  -0.180109737091E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.09737093 eV

  energy  without entropy=    -1801.09737091  energy(sigma->0) =    -1801.09737092
 
 d Force = 0.1436996E-01[-0.386E-01, 0.674E-01]  d Energy = 0.1469434E-01-0.324E-03
 d Force =-0.1723512E+00[-0.393E+00, 0.484E-01]  d Ewald  =-0.1722957E+00-0.555E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.357096    1.011250
  FORCE total and by dimension   17.515357    3.150842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.097371  see above
  kinetic energy EKIN   =        11.841829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.255542 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3478: real time      0.3593
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.86 KBytes
  max/ min on nodes  :       6993.21       4325.12

    ORTHCH:  cpu time      0.3389: real time      0.3409
     LOOP+:  cpu time     11.3871: real time     11.5506


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.7635: real time      3.7891
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8926: real time      3.9191

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2109101E-02  (-0.3293042E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1178548 magnetization 

  free energy =  -0.180109945457E+04  energy without entropy=  -0.180109945447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3522
  RMM-DIIS:  cpu time      1.1927: real time      1.2021
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763935E-02  (-0.1827956E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1185843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.180110121850E+04  energy without entropy=  -0.180110121840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      1.4160: real time      1.4264
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0346: real time      2.0490

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4025105E-03  (-0.3973492E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1189928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  0.7521  0.7521

  free energy =  -0.180110162101E+04  energy without entropy=  -0.180110162091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4165: real time      0.4190
  RMM-DIIS:  cpu time      1.0093: real time      1.0166
    ORTHCH:  cpu time      0.1983: real time      0.2012
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6970: real time      1.7103

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3547406E-04  (-0.5294836E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1189928 magnetization 

  free energy =  -0.180110165649E+04  energy without entropy=  -0.180110165639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0544
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7542: real time      0.7584
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.10165649 eV

  energy  without entropy=    -1801.10165639  energy(sigma->0) =    -1801.10165644
 
 d Force = 0.4076832E-02[-0.499E-01, 0.581E-01]  d Energy = 0.4285559E-02-0.209E-03
 d Force =-0.2472168E+00[-0.473E+00,-0.217E-01]  d Ewald  =-0.2471804E+00-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.353933    1.003537
  FORCE total and by dimension   17.381777    2.825898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.101656  see above
  kinetic energy EKIN   =        11.845713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.255944 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3490: real time      0.3613
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.05 KBytes
  max/ min on nodes  :       6995.11       4324.34

    ORTHCH:  cpu time      0.3375: real time      0.3393
     LOOP+:  cpu time     11.2442: real time     11.3568


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.7856: real time      3.8108
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9171: real time      3.9433

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1144414E-01  (-0.2633103E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1180470 magnetization 

  free energy =  -0.180109017687E+04  energy without entropy=  -0.180109017626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      1.1929: real time      1.2035
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8131: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1682465E-02  (-0.1737254E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1184717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7003

  free energy =  -0.180109185934E+04  energy without entropy=  -0.180109185872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.4684: real time      1.4885
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0869: real time      2.1107

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4255892E-03  (-0.4211820E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1186898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6418
  0.6418  0.6418

  free energy =  -0.180109228493E+04  energy without entropy=  -0.180109228432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      0.9884: real time      0.9956
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5509: real time      1.5616

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3789381E-04  (-0.4705292E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1186898 magnetization 

  free energy =  -0.180109232282E+04  energy without entropy=  -0.180109232222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7071: real time      0.7124
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.09232282 eV

  energy  without entropy=    -1801.09232222  energy(sigma->0) =    -1801.09232252
 
 d Force =-0.9526985E-02[-0.643E-01, 0.452E-01]  d Energy =-0.9333666E-02-0.193E-03
 d Force =-0.3327819E+00[-0.562E+00,-0.103E+00]  d Ewald  =-0.3327607E+00-0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.317117    0.997186
  FORCE total and by dimension   17.271764    2.707562
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.092323  see above
  kinetic energy EKIN   =        11.836050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.256273 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3487: real time      0.3608
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135932.97 KBytes
  max/ min on nodes  :       6994.83       4322.87

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.1162: real time     11.2180


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8356: real time      3.8606
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9666: real time      3.9926

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2727781E-01  (-0.2702895E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1181758 magnetization 

  free energy =  -0.180106500712E+04  energy without entropy=  -0.180106500408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3501: real time      0.3530
  RMM-DIIS:  cpu time      1.1887: real time      1.1989
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8094: real time      1.8239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716567E-02  (-0.1781629E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1186344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.180106672368E+04  energy without entropy=  -0.180106672058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.4297: real time      1.4401
    ORTHCH:  cpu time      0.1350: real time      0.1357
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0466: real time      2.0607

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4362004E-03  (-0.4337479E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1188534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5806
  0.5806  0.5806

  free energy =  -0.180106715988E+04  energy without entropy=  -0.180106715682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3444: real time      0.3465
  RMM-DIIS:  cpu time      0.9903: real time      0.9978
    ORTHCH:  cpu time      0.1389: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5467: real time      1.5577

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3969658E-04  (-0.4971765E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1188534 magnetization 

  free energy =  -0.180106719958E+04  energy without entropy=  -0.180106719655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6824
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.06719958 eV

  energy  without entropy=    -1801.06719655  energy(sigma->0) =    -1801.06719807
 
 d Force =-0.2539687E-01[-0.806E-01, 0.298E-01]  d Energy =-0.2512324E-01-0.274E-03
 d Force =-0.4247680E+00[-0.657E+00,-0.192E+00]  d Ewald  =-0.4247770E+00 0.900E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.259600    0.992807
  FORCE total and by dimension   17.195926    2.707716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.067200  see above
  kinetic energy EKIN   =        11.810592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.256607 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3272: real time      0.3931
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135946.76 KBytes
  max/ min on nodes  :       6995.90       4324.48

    ORTHCH:  cpu time      0.3383: real time      0.3409
     LOOP+:  cpu time     11.0650: real time     11.2089


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8270: real time      3.8519
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9575: real time      3.9834

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4394210E-01  (-0.2494637E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1188613 magnetization 

  free energy =  -0.180102321779E+04  energy without entropy=  -0.180102320544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3931: real time      0.3960
  RMM-DIIS:  cpu time      1.2294: real time      1.2404
    ORTHCH:  cpu time      0.1504: real time      0.1511
       DOS:  cpu time      0.0073: real time      0.0074
    CHARGE:  cpu time      0.0570: real time      0.0584
    MIXING:  cpu time      0.0011: real time      0.0238
    --------------------------------------------
      LOOP:  cpu time      1.9115: real time      1.9507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563633E-02  (-0.1633509E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1189675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6007
  0.6007

  free energy =  -0.180102478142E+04  energy without entropy=  -0.180102476894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.4107: real time      0.4130
  RMM-DIIS:  cpu time      1.4214: real time      1.4324
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1010: real time      2.1159

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3796968E-03  (-0.3799229E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1189752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676  0.6676

  free energy =  -0.180102516112E+04  energy without entropy=  -0.180102514871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0620
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      0.9885: real time      0.9959
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5498: real time      1.5634

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2669805E-04  (-0.4555650E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1189752 magnetization 

  free energy =  -0.180102518782E+04  energy without entropy=  -0.180102517553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6802: real time      0.6844
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.02518782 eV

  energy  without entropy=    -1801.02517553  energy(sigma->0) =    -1801.02518167
 
 d Force =-0.4227588E-01[-0.976E-01, 0.130E-01]  d Energy =-0.4201177E-01-0.264E-03
 d Force =-0.5177071E+00[-0.752E+00,-0.284E+00]  d Ewald  =-0.5177373E+00 0.302E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0811


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.180222    0.990704
  FORCE total and by dimension   17.159503    2.693400
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.025188  see above
  kinetic energy EKIN   =        11.768333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.256855 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   305.389
 mean temperature <T/S>/<1/S>  :   305.389

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3472: real time      0.3687
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.32 KBytes
  max/ min on nodes  :       6995.31       4323.50

    ORTHCH:  cpu time      0.3396: real time      0.3415
     LOOP+:  cpu time     11.2431: real time     11.3941


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8093: real time      3.8345
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9386: real time      3.9647

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6057117E-01  (-0.2477116E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1193461 magnetization 

  free energy =  -0.180096458994E+04  energy without entropy=  -0.180096454900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.1867: real time      1.1981
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8320: real time      1.8472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570415E-02  (-0.1672369E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1195020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991

  free energy =  -0.180096616036E+04  energy without entropy=  -0.180096611781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3458: real time      0.3480
  RMM-DIIS:  cpu time      1.4571: real time      1.4692
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0750: real time      2.0908

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3749039E-03  (-0.3753321E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1195405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675  0.7675

  free energy =  -0.180096653526E+04  energy without entropy=  -0.180096649317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.0029: real time      1.0106
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5645: real time      1.5757

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2115115E-04  (-0.4958020E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1195405 magnetization 

  free energy =  -0.180096655641E+04  energy without entropy=  -0.180096651512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6995: real time      0.7152
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96655641 eV

  energy  without entropy=    -1800.96651512  energy(sigma->0) =    -1800.96653577
 
 d Force =-0.5887366E-01[-0.114E+00,-0.386E-02]  d Energy =-0.5863140E-01-0.242E-03
 d Force =-0.6059742E+00[-0.840E+00,-0.372E+00]  d Ewald  =-0.6060249E+00 0.507E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.078691    0.990713
  FORCE total and by dimension   17.159660    2.666623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.966556  see above
  kinetic energy EKIN   =        11.709550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257007 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3478: real time      0.3601
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135949.33 KBytes
  max/ min on nodes  :       6996.16       4324.74

    ORTHCH:  cpu time      0.3367: real time      0.3386
     LOOP+:  cpu time     11.1450: real time     11.2505


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7602: real time      3.7851
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8902: real time      3.9159

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7605463E-01  (-0.2720005E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1201504 magnetization 

  free energy =  -0.180089048063E+04  energy without entropy=  -0.180089036518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3506: real time      0.3529
  RMM-DIIS:  cpu time      1.1899: real time      1.1986
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8091: real time      1.8227

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1847429E-02  (-0.1928510E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1201592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5594
  0.5594

  free energy =  -0.180089232806E+04  energy without entropy=  -0.180089221210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.4285: real time      1.4392
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0455: real time      2.0600

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4882997E-03  (-0.4875943E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1200889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897  0.6897

  free energy =  -0.180089281636E+04  energy without entropy=  -0.180089270097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.0034: real time      1.0110
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5659: real time      1.5769

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2906506E-04  (-0.5439905E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1200889 magnetization 

  free energy =  -0.180089284542E+04  energy without entropy=  -0.180089273062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0616: real time      0.0647
    FORLOC:  cpu time      0.0378: real time      0.0379
    FORNL :  cpu time      0.6816: real time      0.6856
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89284542 eV

  energy  without entropy=    -1800.89273062  energy(sigma->0) =    -1800.89278802
 
 d Force =-0.7395572E-01[-0.128E+00,-0.195E-01]  d Energy =-0.7371099E-01-0.245E-03
 d Force =-0.6843288E+00[-0.918E+00,-0.451E+00]  d Ewald  =-0.6843906E+00 0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.960809    0.992996
  FORCE total and by dimension   17.199191    2.630237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.892845  see above
  kinetic energy EKIN   =        11.635751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257095 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3407: real time      0.3621
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135943.63 KBytes
  max/ min on nodes  :       6999.47       4321.15

    ORTHCH:  cpu time      0.3410: real time      0.3430
     LOOP+:  cpu time     11.0298: real time     11.1402


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      4.0732: real time      4.1030
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.2061: real time      4.2368

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8835936E-01  (-0.3203546E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1213775 magnetization 

  free energy =  -0.180080445700E+04  energy without entropy=  -0.180080418956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0814
    SETDIJ:  cpu time      0.0112: real time      0.0114
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1886: real time      1.1972
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8264: real time      1.8411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1795080E-02  (-0.1877186E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1213074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.5701

  free energy =  -0.180080625208E+04  energy without entropy=  -0.180080598200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.4274: real time      1.4380
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0430: real time      2.0572

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4653147E-03  (-0.4619557E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1211713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.7033  0.7033

  free energy =  -0.180080671739E+04  energy without entropy=  -0.180080644959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3521: real time      0.3547
  RMM-DIIS:  cpu time      1.0125: real time      1.0201
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5774: real time      1.5890

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3135193E-04  (-0.5519187E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1211713 magnetization 

  free energy =  -0.180080674875E+04  energy without entropy=  -0.180080648317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6771: real time      0.6813
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80674875 eV

  energy  without entropy=    -1800.80648317  energy(sigma->0) =    -1800.80661596
 
 d Force =-0.8636456E-01[-0.140E+00,-0.328E-01]  d Energy =-0.8609668E-01-0.268E-03
 d Force =-0.7483740E+00[-0.980E+00,-0.517E+00]  d Ewald  =-0.7484471E+00 0.731E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.832302    0.997034
  FORCE total and by dimension   17.269144    2.635276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.806749  see above
  kinetic energy EKIN   =        11.549593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257156 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3704: real time      0.3882
    FEWALD:  cpu time      0.0103: real time      0.0103

 real space projection operators:
  total allocation   :     135939.88 KBytes
  max/ min on nodes  :       7000.91       4320.63

    ORTHCH:  cpu time      0.3585: real time      0.3606
     LOOP+:  cpu time     11.4172: real time     11.5193


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8545: real time      3.8805
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9869: real time      4.0138

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9725838E-01  (-0.3323990E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1228907 magnetization 

  free energy =  -0.180070945902E+04  energy without entropy=  -0.180070894303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.1913: real time      1.1999
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8259

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1768621E-02  (-0.1866694E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1225065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430

  free energy =  -0.180071122764E+04  energy without entropy=  -0.180071070835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4092: real time      0.4115
  RMM-DIIS:  cpu time      1.4345: real time      1.4449
    ORTHCH:  cpu time      0.1386: real time      0.1394
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1122: real time      2.1266

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4291286E-03  (-0.4233259E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1221967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.180071165677E+04  energy without entropy=  -0.180071114041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.0163: real time      1.0300
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5766: real time      1.5939

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3600448E-04  (-0.5709488E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1221967 magnetization 

  free energy =  -0.180071169277E+04  energy without entropy=  -0.180071117805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6835
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71169277 eV

  energy  without entropy=    -1800.71117805  energy(sigma->0) =    -1800.71143541
 
 d Force =-0.9528755E-01[-0.148E+00,-0.426E-01]  d Energy =-0.9505597E-01-0.232E-03
 d Force =-0.7951648E+00[-0.102E+01,-0.566E+00]  d Ewald  =-0.7952432E+00 0.785E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.768205    1.002309
  FORCE total and by dimension   17.360504    2.640549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.711693  see above
  kinetic energy EKIN   =        11.454542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257151 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3333: real time      0.3762
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.45 KBytes
  max/ min on nodes  :       7003.37       4320.22

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.1950: real time     11.3205


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7763: real time      3.8027
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9091: real time      3.9363

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1022725E+00  (-0.2607124E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1239945 magnetization 

  free energy =  -0.180060938428E+04  energy without entropy=  -0.180060853366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3515: real time      0.3538
  RMM-DIIS:  cpu time      1.1892: real time      1.1979
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697507E-02  (-0.1769950E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1238113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.180061108178E+04  energy without entropy=  -0.180061020628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3671: real time      0.3693
  RMM-DIIS:  cpu time      1.4201: real time      1.4308
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0226: real time      0.0226
    CHARGE:  cpu time      0.0668: real time      0.0671
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0843: real time      2.0988

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4441217E-03  (-0.4395413E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1235647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214  0.6214

  free energy =  -0.180061152591E+04  energy without entropy=  -0.180061065965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      1.0041: real time      1.0167
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5648: real time      1.5809

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3727684E-04  (-0.5033469E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1235647 magnetization 

  free energy =  -0.180061156318E+04  energy without entropy=  -0.180061069861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7179: real time      0.7221
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.61156318 eV

  energy  without entropy=    -1800.61069861  energy(sigma->0) =    -1800.61113090
 
 d Force =-0.1003528E+00[-0.152E+00,-0.487E-01]  d Energy =-0.1001296E+00-0.223E-03
 d Force =-0.8236050E+00[-0.105E+01,-0.596E+00]  d Ewald  =-0.8236745E+00 0.695E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.706731    1.008494
  FORCE total and by dimension   17.467633    2.634260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.611563  see above
  kinetic energy EKIN   =        11.354441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257122 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.3344: real time      0.3768
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.56 KBytes
  max/ min on nodes  :       7004.27       4318.84

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1101: real time     11.2357


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.4200: real time      4.4517
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.5511: real time      4.5837

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1033327E+00  (-0.2934120E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1254115 magnetization 

  free energy =  -0.180050819323E+04  energy without entropy=  -0.180050692492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0619
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3438: real time      0.3461
  RMM-DIIS:  cpu time      1.1961: real time      1.2049
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8090: real time      1.8239

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1763873E-02  (-0.1847401E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1250982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713

  free energy =  -0.180050995710E+04  energy without entropy=  -0.180050867036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3451: real time      0.3472
  RMM-DIIS:  cpu time      1.4674: real time      1.4799
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0807: real time      2.0968

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4677756E-03  (-0.4649636E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1247278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475  0.6475

  free energy =  -0.180051042488E+04  energy without entropy=  -0.180050914244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.9310: real time      0.9331
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3448: real time      0.3510
  RMM-DIIS:  cpu time      1.0646: real time      1.0721
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.4926: real time      2.5091

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3430997E-04  (-0.5070331E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1247278 magnetization 

  free energy =  -0.180051045919E+04  energy without entropy=  -0.180050917463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0387: real time      0.0389
    FORNL :  cpu time      0.6702: real time      0.6742
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51045919 eV

  energy  without entropy=    -1800.50917463  energy(sigma->0) =    -1800.50981691
 
 d Force =-0.1013165E+00[-0.152E+00,-0.507E-01]  d Energy =-0.1011040E+00-0.213E-03
 d Force =-0.8340870E+00[-0.106E+01,-0.609E+00]  d Ewald  =-0.8341510E+00 0.640E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.022401    1.015233
  FORCE total and by dimension   17.584353    3.013074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.510459  see above
  kinetic energy EKIN   =        11.253376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257083 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.3331: real time      0.3742
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.28 KBytes
  max/ min on nodes  :       7005.31       4321.00

    ORTHCH:  cpu time      0.3378: real time      0.3400
     LOOP+:  cpu time     12.6266: real time     12.7608


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8404: real time      3.8666
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9688: real time      3.9959

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9993924E-01  (-0.3198159E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1267706 magnetization 

  free energy =  -0.180041048564E+04  energy without entropy=  -0.180040877443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.1907: real time      1.1992
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8225

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677859E-02  (-0.1766168E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1264909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.180041216350E+04  energy without entropy=  -0.180041038222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.4172: real time      1.4276
    ORTHCH:  cpu time      0.1412: real time      0.1418
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0407: real time      2.0548

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3982006E-03  (-0.3942298E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1260117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029  0.7029

  free energy =  -0.180041256170E+04  energy without entropy=  -0.180041080999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0788
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.0031: real time      1.0110
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5642: real time      1.5939

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3417503E-04  (-0.5251147E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1260117 magnetization 

  free energy =  -0.180041259587E+04  energy without entropy=  -0.180041083221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6763: real time      0.6803
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41259587 eV

  energy  without entropy=    -1800.41083221  energy(sigma->0) =    -1800.41171404
 
 d Force =-0.9811616E-01[-0.148E+00,-0.486E-01]  d Energy =-0.9786332E-01-0.253E-03
 d Force =-0.8285510E+00[-0.105E+01,-0.604E+00]  d Ewald  =-0.8286021E+00 0.512E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.388897    1.022071
  FORCE total and by dimension   17.702795    3.377194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.412596  see above
  kinetic energy EKIN   =        11.155493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257103 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.3440: real time      0.3609
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.20 KBytes
  max/ min on nodes  :       7005.12       4323.27

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.0972: real time     11.2099


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.0403: real time      4.0776
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.1698: real time      4.2078

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9285794E-01  (-0.2274821E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1274872 magnetization 

  free energy =  -0.180031970376E+04  energy without entropy=  -0.180031747944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4486: real time      0.4511
  RMM-DIIS:  cpu time      1.1960: real time      1.2046
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9152: real time      1.9278

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1690016E-02  (-0.1775725E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1272629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5763
  0.5763

  free energy =  -0.180032139377E+04  energy without entropy=  -0.180031917428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.4249: real time      1.4354
    ORTHCH:  cpu time      0.1415: real time      0.1423
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0620

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4776968E-03  (-0.4794377E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1270682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708  0.6708

  free energy =  -0.180032187147E+04  energy without entropy=  -0.180031964473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0796
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3445: real time      0.3466
  RMM-DIIS:  cpu time      0.9993: real time      1.0069
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5731: real time      1.5873

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2459130E-04  (-0.4839734E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.1270682 magnetization 

  free energy =  -0.180032189606E+04  energy without entropy=  -0.180031967082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6817: real time      0.6860
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32189606 eV

  energy  without entropy=    -1800.31967082  energy(sigma->0) =    -1800.32078344
 
 d Force =-0.9093070E-01[-0.139E+00,-0.425E-01]  d Energy =-0.9069981E-01-0.231E-03
 d Force =-0.8105519E+00[-0.104E+01,-0.586E+00]  d Ewald  =-0.8105919E+00 0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.719917    1.028433
  FORCE total and by dimension   17.812980    3.705604
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.321896  see above
  kinetic energy EKIN   =        11.064758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257138 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3487: real time      0.3604
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135936.53 KBytes
  max/ min on nodes  :       7004.54       4323.59

    ORTHCH:  cpu time      0.3386: real time      0.3406
     LOOP+:  cpu time     11.4270: real time     11.5312


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9243: real time      3.9504
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0577: real time      4.0848

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8242566E-01  (-0.3593769E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1283454 magnetization 

  free energy =  -0.180023944581E+04  energy without entropy=  -0.180023682313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4044: real time      0.4101
  RMM-DIIS:  cpu time      1.1914: real time      1.2002
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8649: real time      1.8811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757825E-02  (-0.1848864E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1285131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5856
  0.5856

  free energy =  -0.180024120364E+04  energy without entropy=  -0.180023842806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3541: real time      0.3566
  RMM-DIIS:  cpu time      1.4121: real time      1.4224
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0911: real time      0.0915
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0718: real time      2.0862

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4450967E-03  (-0.4424480E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1279824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7204
  0.7204  0.7204

  free energy =  -0.180024164873E+04  energy without entropy=  -0.180023896319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3759: real time      0.3782
  RMM-DIIS:  cpu time      1.0057: real time      1.0198
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5956: real time      1.6132

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2932578E-04  (-0.5373413E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1279824 magnetization 

  free energy =  -0.180024167806E+04  energy without entropy=  -0.180023891754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0559
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6764: real time      0.6806
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24167806 eV

  energy  without entropy=    -1800.23891754  energy(sigma->0) =    -1800.24029780
 
 d Force =-0.8044750E-01[-0.128E+00,-0.327E-01]  d Energy =-0.8021800E-01-0.229E-03
 d Force =-0.7851575E+00[-0.101E+01,-0.559E+00]  d Ewald  =-0.7851730E+00 0.155E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.003901    1.033737
  FORCE total and by dimension   17.904849    3.986660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.241678  see above
  kinetic energy EKIN   =        10.984449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257229 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3282: real time      0.4731
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135933.49 KBytes
  max/ min on nodes  :       7004.98       4321.90

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.2828: real time     11.5168


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7461: real time      3.7720
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8750: real time      3.9019

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6952307E-01  (-0.3329869E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1295356 magnetization 

  free energy =  -0.180017212566E+04  energy without entropy=  -0.180016889872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.1944: real time      1.2040
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1643467E-02  (-0.1734770E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1285387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  0.6427

  free energy =  -0.180017376913E+04  energy without entropy=  -0.180017085095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3436: real time      0.3458
  RMM-DIIS:  cpu time      1.4181: real time      1.4287
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0737: real time      0.0740
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0630

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3958962E-03  (-0.3956142E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1288207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181  0.6181

  free energy =  -0.180017416502E+04  energy without entropy=  -0.180017102039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3536: real time      0.3559
  RMM-DIIS:  cpu time      1.0102: real time      1.0178
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.5855

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3821339E-04  (-0.5307605E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1288207 magnetization 

  free energy =  -0.180017420324E+04  energy without entropy=  -0.180017117983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7194: real time      0.7238
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17420324 eV

  energy  without entropy=    -1800.17117983  energy(sigma->0) =    -1800.17269153
 
 d Force =-0.6768964E-01[-0.115E+00,-0.204E-01]  d Energy =-0.6747482E-01-0.215E-03
 d Force =-0.7582419E+00[-0.988E+00,-0.528E+00]  d Ewald  =-0.7582287E+00-0.133E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.223433    1.037385
  FORCE total and by dimension   17.968041    4.202785
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.174203  see above
  kinetic energy EKIN   =        10.916820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257383 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   292.579
 mean temperature <T/S>/<1/S>  :   292.579

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3650: real time      0.3869
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135932.88 KBytes
  max/ min on nodes  :       7006.36       4321.88

    ORTHCH:  cpu time      0.3579: real time      0.3601
     LOOP+:  cpu time     11.1080: real time     11.2098


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.9153: real time      3.9417
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0480: real time      4.0754

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5565457E-01  (-0.2467024E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1288137 magnetization 

  free energy =  -0.180011851046E+04  energy without entropy=  -0.180011524967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3521: real time      0.3544
  RMM-DIIS:  cpu time      1.1898: real time      1.1984
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8111: real time      1.8235

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1642362E-02  (-0.1710974E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1301810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  0.6252

  free energy =  -0.180012015282E+04  energy without entropy=  -0.180011632547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3454: real time      0.3477
  RMM-DIIS:  cpu time      1.4330: real time      1.4437
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0484: real time      2.0629

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4299403E-03  (-0.4347810E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1288084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4689
  0.4689  0.4689

  free energy =  -0.180012058276E+04  energy without entropy=  -0.180011720544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0622
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3508: real time      0.3532
  RMM-DIIS:  cpu time      1.0315: real time      1.0391
    ORTHCH:  cpu time      0.1341: real time      0.1347
       DOS:  cpu time      0.0060: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.5931: real time      1.6064

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3590564E-04  (-0.4572679E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1288084 magnetization 

  free energy =  -0.180012061867E+04  energy without entropy=  -0.180011709481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6782: real time      0.6824
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12061867 eV

  energy  without entropy=    -1800.11709481  energy(sigma->0) =    -1800.11885674
 
 d Force =-0.5383505E-01[-0.101E+00,-0.671E-02]  d Energy =-0.5358457E-01-0.250E-03
 d Force =-0.7363311E+00[-0.971E+00,-0.501E+00]  d Ewald  =-0.7362924E+00-0.387E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.362325    1.038835
  FORCE total and by dimension   17.993150    4.337341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.120619  see above
  kinetic energy EKIN   =        10.862958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.257661 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3483: real time      0.3603
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.99 KBytes
  max/ min on nodes  :       7002.29       4319.91

    ORTHCH:  cpu time      0.3378: real time      0.3398
     LOOP+:  cpu time     11.2160: real time     11.3082


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0100: real time      4.0365
       DOS:  cpu time      0.0089: real time      0.0089
    CHARGE:  cpu time      0.0595: real time      0.0597
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1510: real time      4.1783

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4210923E-01  (-0.2670715E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1295712 magnetization 

  free energy =  -0.180007847353E+04  energy without entropy=  -0.180007458365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0821
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.1890: real time      1.1976
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8297: real time      1.8420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1596867E-02  (-0.1728010E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1285363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569

  free energy =  -0.180008007040E+04  energy without entropy=  -0.180007661852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      1.5068: real time      1.5176
    ORTHCH:  cpu time      0.1337: real time      0.1343
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1261: real time      2.1406

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4013313E-03  (-0.4079088E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1293662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.5341  0.5341

  free energy =  -0.180008047173E+04  energy without entropy=  -0.180007662449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      0.9875: real time      1.0016
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5520: real time      1.5697

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3027581E-04  (-0.4777653E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1293662 magnetization 

  free energy =  -0.180008050201E+04  energy without entropy=  -0.180007684847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6768: real time      0.6836
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08050201 eV

  energy  without entropy=    -1800.07684847  energy(sigma->0) =    -1800.07867524
 
 d Force =-0.4037645E-01[-0.878E-01, 0.709E-02]  d Energy =-0.4011666E-01-0.260E-03
 d Force =-0.7256056E+00[-0.967E+00,-0.484E+00]  d Ewald  =-0.7255430E+00-0.626E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.416008    1.037889
  FORCE total and by dimension   17.976770    4.386383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.080502  see above
  kinetic energy EKIN   =        10.822460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.258042 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3351: real time      0.3787
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135944.65 KBytes
  max/ min on nodes  :       7004.52       4321.35

    ORTHCH:  cpu time      0.3350: real time      0.3369
     LOOP+:  cpu time     11.3589: real time     11.4894


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8232: real time      3.8483
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9531: real time      3.9792

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3044930E-01  (-0.2398608E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1289562 magnetization 

  free energy =  -0.180005002244E+04  energy without entropy=  -0.180004619989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3541: real time      0.3565
  RMM-DIIS:  cpu time      1.1890: real time      1.1975
    ORTHCH:  cpu time      0.1625: real time      0.1633
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8356: real time      1.8481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1434278E-02  (-0.1632479E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1300169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.180005145671E+04  energy without entropy=  -0.180004722901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.4929: real time      1.5036
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1150: real time      2.1294

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3743434E-03  (-0.3793626E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1287198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  0.5928  0.5928

  free energy =  -0.180005183106E+04  energy without entropy=  -0.180004802699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3514: real time      0.3538
  RMM-DIIS:  cpu time      0.9994: real time      1.0068
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5630: real time      1.5739

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2228893E-04  (-0.4498701E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1287198 magnetization 

  free energy =  -0.180005185335E+04  energy without entropy=  -0.180004778822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6754: real time      0.6795
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.05185335 eV

  energy  without entropy=    -1800.04778822  energy(sigma->0) =    -1800.04982078
 
 d Force =-0.2889379E-01[-0.770E-01, 0.192E-01]  d Energy =-0.2864866E-01-0.245E-03
 d Force =-0.7319995E+00[-0.982E+00,-0.482E+00]  d Ewald  =-0.7319075E+00-0.920E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.379564    1.034701
  FORCE total and by dimension   17.921546    4.344091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.051853  see above
  kinetic energy EKIN   =        10.793361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.258492 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3309: real time      0.3851
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135953.16 KBytes
  max/ min on nodes  :       7005.11       4324.44

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     11.1643: real time     11.2944


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7756: real time      3.8005
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9050: real time      3.9306

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2254037E-01  (-0.2557514E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1293750 magnetization 

  free energy =  -0.180002929068E+04  energy without entropy=  -0.180002505720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1006
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.2380: real time      1.2501
    ORTHCH:  cpu time      0.1416: real time      0.1423
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9010: real time      1.9169

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1519087E-02  (-0.1730583E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1280761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.180003080977E+04  energy without entropy=  -0.180002711388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.4208: real time      1.4350
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0415: real time      2.0595

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3580847E-03  (-0.3735847E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1291497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359  0.5359

  free energy =  -0.180003116785E+04  energy without entropy=  -0.180002695552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3626
  RMM-DIIS:  cpu time      1.0001: real time      1.0076
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5621: real time      1.5828

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2330354E-04  (-0.4755239E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1291497 magnetization 

  free energy =  -0.180003119116E+04  energy without entropy=  -0.180002723652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6817: real time      0.6859
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03119116 eV

  energy  without entropy=    -1800.02723652  energy(sigma->0) =    -1800.02921384
 
 d Force =-0.2089449E-01[-0.702E-01, 0.284E-01]  d Energy =-0.2066219E-01-0.232E-03
 d Force =-0.7590324E+00[-0.102E+01,-0.501E+00]  d Ewald  =-0.7589188E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.259294    1.030011
  FORCE total and by dimension   17.840322    4.216640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.031191  see above
  kinetic energy EKIN   =        10.772211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.258981 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.3495: real time      0.3610
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135957.95 KBytes
  max/ min on nodes  :       7003.77       4322.09

    ORTHCH:  cpu time      0.3978: real time      0.3998
     LOOP+:  cpu time     11.1936: real time     11.3220


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.1497: real time      4.1763
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2786: real time      4.3061

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1928764E-01  (-0.2501102E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1273352 magnetization 

  free energy =  -0.180001188021E+04  energy without entropy=  -0.180000801640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3445: real time      0.3476
  RMM-DIIS:  cpu time      1.1962: real time      1.2064
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688819E-02  (-0.1929269E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1290727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890

  free energy =  -0.180001356903E+04  energy without entropy=  -0.180000918791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3526: real time      0.3549
  RMM-DIIS:  cpu time      1.4153: real time      1.4383
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0386: real time      2.0655

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4617680E-03  (-0.4791283E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1278023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  0.5602  0.5602

  free energy =  -0.180001403080E+04  energy without entropy=  -0.180001014537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.0162: real time      1.0236
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5784: real time      1.5900

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2163740E-04  (-0.5038085E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1278023 magnetization 

  free energy =  -0.180001405244E+04  energy without entropy=  -0.180000989000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6779: real time      0.6822
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01405244 eV

  energy  without entropy=    -1800.00989000  energy(sigma->0) =    -1800.01197122
 
 d Force =-0.1740288E-01[-0.680E-01, 0.332E-01]  d Energy =-0.1713872E-01-0.264E-03
 d Force =-0.8081746E+00[-0.108E+01,-0.541E+00]  d Ewald  =-0.8080503E+00-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.062280    1.024500
  FORCE total and by dimension   17.744863    4.011106
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.014052  see above
  kinetic energy EKIN   =        10.754539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.259514 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.3543: real time      0.3669
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135942.92 KBytes
  max/ min on nodes  :       7005.54       4321.70

    ORTHCH:  cpu time      0.3368: real time      0.3388
     LOOP+:  cpu time     11.4265: real time     11.5352


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.0318: real time      4.0580
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1606: real time      4.1877

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2056926E-01  (-0.3263140E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1278897 magnetization 

  free energy =  -0.179999346154E+04  energy without entropy=  -0.179998929446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3451: real time      0.3472
  RMM-DIIS:  cpu time      1.1925: real time      1.2037
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8087: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1807735E-02  (-0.2143582E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1268276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  0.7076

  free energy =  -0.179999526927E+04  energy without entropy=  -0.179999168635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.4026: real time      1.4133
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0243: real time      2.0388

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4644679E-03  (-0.4848189E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1280289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715  0.5715

  free energy =  -0.179999573374E+04  energy without entropy=  -0.179999162013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.0276: real time      1.0353
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5888: real time      1.5999

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2319462E-04  (-0.5898625E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1280289 magnetization 

  free energy =  -0.179999575694E+04  energy without entropy=  -0.179999191530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6813: real time      0.6857
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99575694 eV

  energy  without entropy=    -1799.99191530  energy(sigma->0) =    -1799.99383612
 
 d Force =-0.1854893E-01[-0.703E-01, 0.332E-01]  d Energy =-0.1829550E-01-0.253E-03
 d Force =-0.8773268E+00[-0.115E+01,-0.602E+00]  d Ewald  =-0.8772073E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.805962    1.019703
  FORCE total and by dimension   17.661767    3.744910
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.995757  see above
  kinetic energy EKIN   =        10.735760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.259997 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.3321: real time      0.3834
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135942.18 KBytes
  max/ min on nodes  :       7005.76       4317.85

    ORTHCH:  cpu time      0.3397: real time      0.3416
     LOOP+:  cpu time     11.2890: real time     11.4203


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9440: real time      3.9766
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0711: real time      0.0714
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      4.0898: real time      4.1234

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2562354E-01  (-0.3127833E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1266759 magnetization 

  free energy =  -0.179997011020E+04  energy without entropy=  -0.179996653503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0881
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3465: real time      0.3488
  RMM-DIIS:  cpu time      1.1952: real time      1.2073
    ORTHCH:  cpu time      0.1402: real time      0.1412
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8404: real time      1.8567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652959E-02  (-0.1995073E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1280930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171

  free energy =  -0.179997176316E+04  energy without entropy=  -0.179996772098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.4575: real time      1.4682
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0794: real time      2.0938

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4087198E-03  (-0.4267477E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1269016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278  0.6278

  free energy =  -0.179997217188E+04  energy without entropy=  -0.179996853765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0804
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.0228: real time      1.0307
    ORTHCH:  cpu time      0.1360: real time      0.1367
       DOS:  cpu time      0.0050: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.6020: real time      1.6134

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1624245E-04  (-0.5338289E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1269016 magnetization 

  free energy =  -0.179997218812E+04  energy without entropy=  -0.179996831302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6753: real time      0.6795
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.97218812 eV

  energy  without entropy=    -1799.96831302  energy(sigma->0) =    -1799.97025057
 
 d Force =-0.2383423E-01[-0.767E-01, 0.291E-01]  d Energy =-0.2356881E-01-0.265E-03
 d Force =-0.9617054E+00[-0.124E+01,-0.681E+00]  d Ewald  =-0.9616008E+00-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.503742    1.016311
  FORCE total and by dimension   17.603017    3.429919
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.972188  see above
  kinetic energy EKIN   =        10.711773
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260415 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.3339: real time      0.3820
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135959.50 KBytes
  max/ min on nodes  :       7005.45       4318.16

    ORTHCH:  cpu time      0.3416: real time      0.3438
     LOOP+:  cpu time     11.3162: real time     11.4772


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      3.8087: real time      3.8335
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9397: real time      3.9655

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3376300E-01  (-0.2885314E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1271275 magnetization 

  free energy =  -0.179993840888E+04  energy without entropy=  -0.179993470244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3493: real time      0.3517
  RMM-DIIS:  cpu time      1.1956: real time      1.2041
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1684715E-02  (-0.2067148E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1260534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.179994009360E+04  energy without entropy=  -0.179993693620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.3890: real time      1.3997
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0069: real time      2.0213

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3800857E-03  (-0.4116903E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1269702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143  0.6143

  free energy =  -0.179994047368E+04  energy without entropy=  -0.179993689345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      1.0854: real time      1.0932
    ORTHCH:  cpu time      0.1442: real time      0.1451
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6480: real time      1.6595

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1625108E-04  (-0.5762531E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1269702 magnetization 

  free energy =  -0.179994048994E+04  energy without entropy=  -0.179993710398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7280: real time      0.7347
    FORCOR:  cpu time      0.1592: real time      0.1597
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94048994 eV

  energy  without entropy=    -1799.93710398  energy(sigma->0) =    -1799.93879696
 
 d Force =-0.3193966E-01[-0.853E-01, 0.215E-01]  d Energy =-0.3169819E-01-0.241E-03
 d Force =-0.1053226E+01[-0.134E+01,-0.769E+00]  d Ewald  =-0.1053147E+01-0.794E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1047: real time      0.1054


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.180415    1.015564
  FORCE total and by dimension   17.590088    3.091215
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.940490  see above
  kinetic energy EKIN   =        10.679797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260693 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3785: real time      0.3910
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135960.13 KBytes
  max/ min on nodes  :       7004.20       4319.16

    ORTHCH:  cpu time      0.3374: real time      0.3394
     LOOP+:  cpu time     11.2905: real time     11.4024


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.8248: real time      3.8508
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9578: real time      3.9848

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4287259E-01  (-0.2431174E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1259727 magnetization 

  free energy =  -0.179989760109E+04  energy without entropy=  -0.179989462234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0626
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.1973: real time      1.2059
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8184: real time      1.8328

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1739712E-02  (-0.2124778E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1270652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125

  free energy =  -0.179989934081E+04  energy without entropy=  -0.179989598865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3560: real time      0.3582
  RMM-DIIS:  cpu time      1.4745: real time      1.4851
    ORTHCH:  cpu time      0.1611: real time      0.1620
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1238: real time      2.1383

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4604222E-03  (-0.4872851E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1261905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932  0.6932

  free energy =  -0.179989980123E+04  energy without entropy=  -0.179989672722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3539: real time      0.3565
  RMM-DIIS:  cpu time      1.0494: real time      1.0570
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6408: real time      1.6523

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.4291942E-05  (-0.5418940E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1261905 magnetization 

  free energy =  -0.179989980552E+04  energy without entropy=  -0.179989657547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0584
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6904: real time      0.6946
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.89980552 eV

  energy  without entropy=    -1799.89657547  energy(sigma->0) =    -1799.89819049
 
 d Force =-0.4087958E-01[-0.943E-01, 0.126E-01]  d Energy =-0.4068442E-01-0.195E-03
 d Force =-0.1142359E+01[-0.143E+01,-0.857E+00]  d Ewald  =-0.1142315E+01-0.443E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1150: real time      0.1193


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.931147    1.017511
  FORCE total and by dimension   17.623809    2.740029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.899806  see above
  kinetic energy EKIN   =        10.639005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260801 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3831: real time      0.3999
    FEWALD:  cpu time      0.0097: real time      0.0097

 real space projection operators:
  total allocation   :     135975.34 KBytes
  max/ min on nodes  :       7006.15       4320.94

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.3469: real time     11.4472


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8889: real time      3.9142
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0176: real time      4.0440

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5059845E-01  (-0.3113216E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1267782 magnetization 

  free energy =  -0.179984920278E+04  energy without entropy=  -0.179984629983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3530
  RMM-DIIS:  cpu time      1.1892: real time      1.1977
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1779285E-02  (-0.2119243E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1256984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7047
  0.7047

  free energy =  -0.179985098206E+04  energy without entropy=  -0.179984850667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.3986: real time      1.4087
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0174: real time      2.0312

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4173073E-03  (-0.4479681E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1261355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490  0.6490

  free energy =  -0.179985139937E+04  energy without entropy=  -0.179984865558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.0196: real time      1.0277
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5897

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1085785E-04  (-0.5639617E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1261355 magnetization 

  free energy =  -0.179985141023E+04  energy without entropy=  -0.179984875221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6811: real time      0.6853
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85141023 eV

  energy  without entropy=    -1799.84875221  energy(sigma->0) =    -1799.85008122
 
 d Force =-0.4857180E-01[-0.101E+00, 0.427E-02]  d Energy =-0.4839529E-01-0.177E-03
 d Force =-0.1218788E+01[-0.150E+01,-0.935E+00]  d Ewald  =-0.1218779E+01-0.827E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237979    1.022063
  FORCE total and by dimension   17.702653    2.756050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.851410  see above
  kinetic energy EKIN   =        10.590637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260773 eV

  maximum distance moved by ions :      0.87E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   277.789
 mean temperature <T/S>/<1/S>  :   277.789

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.3440: real time      0.3957
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135971.45 KBytes
  max/ min on nodes  :       7005.30       4322.48

    ORTHCH:  cpu time      0.3382: real time      0.3409
     LOOP+:  cpu time     11.1425: real time     11.2716


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7888: real time      3.8140
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.0556: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9205: real time      3.9468

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5468072E-01  (-0.2643703E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1261102 magnetization 

  free energy =  -0.179979671865E+04  energy without entropy=  -0.179979453890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.2338: real time      1.2433
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0758
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8692: real time      1.8830

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1616791E-02  (-0.1895773E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1265811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918

  free energy =  -0.179979833544E+04  energy without entropy=  -0.179979589854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.4487: real time      1.4590
    ORTHCH:  cpu time      0.1358: real time      0.1364
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0686: real time      2.0826

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3959977E-03  (-0.4200548E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1259852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101  0.7101

  free energy =  -0.179979873144E+04  energy without entropy=  -0.179979643366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.0186: real time      1.0266
    ORTHCH:  cpu time      0.1360: real time      0.1366
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5788: real time      1.5902

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4032801E-05  (-0.5149124E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1259852 magnetization 

  free energy =  -0.179979873547E+04  energy without entropy=  -0.179979639824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79873547 eV

  energy  without entropy=    -1799.79639824  energy(sigma->0) =    -1799.79756686
 
 d Force =-0.5286127E-01[-0.105E+00,-0.120E-02]  d Energy =-0.5267476E-01-0.187E-03
 d Force =-0.1273563E+01[-0.155E+01,-0.995E+00]  d Ewald  =-0.1273586E+01 0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486958    1.028083
  FORCE total and by dimension   17.806920    2.937589
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.798735  see above
  kinetic energy EKIN   =        10.538056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260679 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.3459: real time      0.3598
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135974.11 KBytes
  max/ min on nodes  :       7004.66       4321.32

    ORTHCH:  cpu time      0.3374: real time      0.3393
     LOOP+:  cpu time     11.1503: real time     11.2430


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.9018: real time      3.9276
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0300: real time      4.0568

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5419581E-01  (-0.2749377E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1267751 magnetization 

  free energy =  -0.179974453563E+04  energy without entropy=  -0.179974254186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0634
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.1934: real time      1.2020
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1607802E-02  (-0.1951134E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1257502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.179974614343E+04  energy without entropy=  -0.179974445500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3437: real time      0.3459
  RMM-DIIS:  cpu time      1.4451: real time      1.4564
    ORTHCH:  cpu time      0.1342: real time      0.1348
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0578: real time      2.0729

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3826427E-03  (-0.4064768E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1258401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331  0.7331

  free energy =  -0.179974652607E+04  energy without entropy=  -0.179974470599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.0168: real time      1.0249
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5775: real time      1.5889

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) : 0.2409011E-05  (-0.5257382E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1258401 magnetization 

  free energy =  -0.179974652366E+04  energy without entropy=  -0.179974471247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.7108: real time      0.7149
    FORCOR:  cpu time      0.1134: real time      0.1138
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74652366 eV

  energy  without entropy=    -1799.74471247  energy(sigma->0) =    -1799.74561807
 
 d Force =-0.5240086E-01[-0.103E+00,-0.206E-02]  d Energy =-0.5221181E-01-0.189E-03
 d Force =-0.1300344E+01[-0.157E+01,-0.103E+01]  d Ewald  =-0.1300389E+01 0.451E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.714823    1.034332
  FORCE total and by dimension   17.915152    3.151595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.746524  see above
  kinetic energy EKIN   =        10.485965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260558 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.3316: real time      0.3936
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.29 KBytes
  max/ min on nodes  :       7005.19       4320.78

    ORTHCH:  cpu time      0.3391: real time      0.3410
     LOOP+:  cpu time     11.2237: real time     11.3650


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8512: real time      3.8766
       DOS:  cpu time      0.0079: real time      0.0080
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9869: real time      4.0131

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4840558E-01  (-0.2737334E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1260839 magnetization 

  free energy =  -0.179969812049E+04  energy without entropy=  -0.179969679379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0876
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3472: real time      0.3498
  RMM-DIIS:  cpu time      1.1937: real time      1.2027
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8398: real time      1.8529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447654E-02  (-0.1811755E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1263785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473

  free energy =  -0.179969956815E+04  energy without entropy=  -0.179969803564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      1.4033: real time      1.4137
    ORTHCH:  cpu time      0.1341: real time      0.1348
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0194: real time      2.0336

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3824626E-03  (-0.3917934E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1259495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8301
  0.8301  0.8301

  free energy =  -0.179969995061E+04  energy without entropy=  -0.179969848733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0827
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.0209: real time      1.0284
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5890: real time      1.6152

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1744804E-05  (-0.5224222E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1259495 magnetization 

  free energy =  -0.179969994886E+04  energy without entropy=  -0.179969849692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6844: real time      0.6887
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.69994886 eV

  energy  without entropy=    -1799.69849692  energy(sigma->0) =    -1799.69922289
 
 d Force =-0.4668987E-01[-0.956E-01, 0.220E-02]  d Energy =-0.4657480E-01-0.115E-03
 d Force =-0.1296313E+01[-0.156E+01,-0.103E+01]  d Ewald  =-0.1296372E+01 0.590E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.894611    1.039404
  FORCE total and by dimension   18.002997    3.279533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.699949  see above
  kinetic energy EKIN   =        10.439557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260392 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.3467: real time      0.3586
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135965.08 KBytes
  max/ min on nodes  :       7006.20       4322.12

    ORTHCH:  cpu time      0.3406: real time      0.3425
     LOOP+:  cpu time     11.1617: real time     11.2852


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0691: real time      4.0949
       DOS:  cpu time      0.0028: real time      0.0030
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1979: real time      4.2250

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3807683E-01  (-0.2555095E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1267337 magnetization 

  free energy =  -0.179966187378E+04  energy without entropy=  -0.179966069945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3522
  RMM-DIIS:  cpu time      1.1925: real time      1.2020
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8132: real time      1.8273

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1609758E-02  (-0.1928825E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1258882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  0.7426

  free energy =  -0.179966348354E+04  energy without entropy=  -0.179966248876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3465: real time      0.3540
  RMM-DIIS:  cpu time      1.4258: real time      1.4363
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0432: real time      2.0629

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4657794E-03  (-0.4727435E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1258134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573  0.7573

  free energy =  -0.179966394932E+04  energy without entropy=  -0.179966290606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0734
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.0229: real time      1.0307
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5960: real time      1.6085

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.5148206E-05  (-0.5261074E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1258134 magnetization 

  free energy =  -0.179966395447E+04  energy without entropy=  -0.179966289201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6817: real time      0.6858
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66395447 eV

  energy  without entropy=    -1799.66289201  energy(sigma->0) =    -1799.66342324
 
 d Force =-0.3609360E-01[-0.838E-01, 0.116E-01]  d Energy =-0.3599440E-01-0.992E-04
 d Force =-0.1262872E+01[-0.152E+01,-0.100E+01]  d Ewald  =-0.1262938E+01 0.658E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.951418    1.042413
  FORCE total and by dimension   18.055121    3.309947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.663954  see above
  kinetic energy EKIN   =        10.403673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260281 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3989: real time      0.4116
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.90 KBytes
  max/ min on nodes  :       7009.28       4323.69

    ORTHCH:  cpu time      0.3533: real time      0.3554
     LOOP+:  cpu time     11.4382: real time     11.5358


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8130: real time      3.8382
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9413: real time      3.9674

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2358538E-01  (-0.2790683E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1260428 magnetization 

  free energy =  -0.179964036394E+04  energy without entropy=  -0.179963962965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      1.1931: real time      1.2019
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8425: real time      1.8551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1479369E-02  (-0.1716880E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1260419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  0.7585

  free energy =  -0.179964184331E+04  energy without entropy=  -0.179964102606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0749
    SETDIJ:  cpu time      0.0296: real time      0.0296
    EDDIAG:  cpu time      0.3812: real time      0.3836
  RMM-DIIS:  cpu time      1.4207: real time      1.4313
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1054: real time      2.1199

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4053308E-03  (-0.4019073E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1258096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8389
  0.8389  0.8389

  free energy =  -0.179964224864E+04  energy without entropy=  -0.179964144557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      0.9958: real time      1.0032
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5600: real time      1.5710

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1373425E-04  (-0.5239076E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1258096 magnetization 

  free energy =  -0.179964226237E+04  energy without entropy=  -0.179964147932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6757: real time      0.6799
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64226237 eV

  energy  without entropy=    -1799.64147932  energy(sigma->0) =    -1799.64187085
 
 d Force =-0.2184618E-01[-0.688E-01, 0.251E-01]  d Energy =-0.2169210E-01-0.154E-03
 d Force =-0.1204863E+01[-0.146E+01,-0.952E+00]  d Ewald  =-0.1204930E+01 0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.876916    1.042502
  FORCE total and by dimension   18.056671    3.240624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.642262  see above
  kinetic energy EKIN   =        10.381930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260332 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3288: real time      0.3878
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135956.05 KBytes
  max/ min on nodes  :       7009.91       4322.81

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.1416: real time     11.2779


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8031: real time      3.8303
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9341: real time      3.9621

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7203034E-02  (-0.2591340E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1257483 magnetization 

  free energy =  -0.179963504560E+04  energy without entropy=  -0.179963445967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3509: real time      0.3532
  RMM-DIIS:  cpu time      1.1946: real time      1.2033
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1414925E-02  (-0.1591836E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1256032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157

  free energy =  -0.179963646053E+04  energy without entropy=  -0.179963591609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0693
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3555: real time      0.3578
  RMM-DIIS:  cpu time      1.4136: real time      1.4241
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0485: real time      2.0628

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3660788E-03  (-0.3655132E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1255662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  0.7604  0.7604

  free energy =  -0.179963682661E+04  energy without entropy=  -0.179963627239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0963
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3516: real time      0.3542
  RMM-DIIS:  cpu time      1.0296: real time      1.0386
    ORTHCH:  cpu time      0.1393: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6168: real time      1.6419

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1400758E-04  (-0.4642430E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1255662 magnetization 

  free energy =  -0.179963684061E+04  energy without entropy=  -0.179963627377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0587
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7717: real time      0.7767
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63684061 eV

  energy  without entropy=    -1799.63627377  energy(sigma->0) =    -1799.63655719
 
 d Force =-0.5574427E-02[-0.521E-01, 0.409E-01]  d Energy =-0.5421756E-02-0.153E-03
 d Force =-0.1130365E+01[-0.138E+01,-0.883E+00]  d Ewald  =-0.1130434E+01 0.687E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.680047    1.039670
  FORCE total and by dimension   18.007605    3.078385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.636841  see above
  kinetic energy EKIN   =        10.376344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260496 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3341: real time      0.3757
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135963.14 KBytes
  max/ min on nodes  :       7009.56       4326.84

    ORTHCH:  cpu time      0.3398: real time      0.3419
     LOOP+:  cpu time     11.2146: real time     11.3690


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7303: real time      3.7554
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8605: real time      3.8865

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.8845289E-02  (-0.2473496E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1249507 magnetization 

  free energy =  -0.179964567190E+04  energy without entropy=  -0.179964525435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3538: real time      0.3560
  RMM-DIIS:  cpu time      1.2066: real time      1.2175
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8311: real time      1.8457

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.1714855E-02  (-0.1837477E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1252583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469

  free energy =  -0.179964738675E+04  energy without entropy=  -0.179964695464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      1.4772: real time      1.4878
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0973: real time      2.1119

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4836186E-03  (-0.4841753E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1252843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546  0.7546

  free energy =  -0.179964787037E+04  energy without entropy=  -0.179964744165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0761
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.0082: real time      1.0159
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5846: real time      1.5969

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2795257E-04  (-0.5326240E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1252843 magnetization 

  free energy =  -0.179964789832E+04  energy without entropy=  -0.179964747360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7905: real time      0.7951
    FORCOR:  cpu time      0.1129: real time      0.1196
    FORHAR:  cpu time      0.0696: real time      0.0697
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64789832 eV

  energy  without entropy=    -1799.64747360  energy(sigma->0) =    -1799.64768596
 
 d Force = 0.1090632E-01[-0.357E-01, 0.575E-01]  d Energy = 0.1105771E-01-0.151E-03
 d Force =-0.1048629E+01[-0.129E+01,-0.804E+00]  d Ewald  =-0.1048705E+01 0.757E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.378909    1.034328
  FORCE total and by dimension   17.915084    2.833724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.647898  see above
  kinetic energy EKIN   =        10.387131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.260767 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3445: real time      0.3583
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135964.30 KBytes
  max/ min on nodes  :       7009.77       4328.03

    ORTHCH:  cpu time      0.3423: real time      0.3442
     LOOP+:  cpu time     11.2402: real time     11.3412


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8854: real time      3.9112
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0167: real time      4.0434

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2381250E-01  (-0.2944209E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1245098 magnetization 

  free energy =  -0.179967168287E+04  energy without entropy=  -0.179967134620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      1.1919: real time      1.2007
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8263

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1684476E-02  (-0.1798626E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1247330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6730
  0.6730

  free energy =  -0.179967336735E+04  energy without entropy=  -0.179967303739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4286: real time      1.4394
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0483: real time      2.0627

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4762829E-03  (-0.4709732E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1248369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.179967384363E+04  energy without entropy=  -0.179967351127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.0190: real time      1.0269
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6121

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2734535E-04  (-0.5274385E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1248369 magnetization 

  free energy =  -0.179967387098E+04  energy without entropy=  -0.179967353486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6817: real time      0.6859
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.67387098 eV

  energy  without entropy=    -1799.67353486  energy(sigma->0) =    -1799.67370292
 
 d Force = 0.2587661E-01[-0.212E-01, 0.729E-01]  d Energy = 0.2597265E-01-0.960E-04
 d Force =-0.9696247E+00[-0.121E+01,-0.726E+00]  d Ewald  =-0.9697155E+00 0.908E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: 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     3.009095    1.027115
  FORCE total and by dimension   17.790147    2.528725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.673871  see above
  kinetic energy EKIN   =        10.412801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.261070 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3310: real time      0.3852
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135961.29 KBytes
  max/ min on nodes  :       7008.69       4330.33

    ORTHCH:  cpu time      0.3400: real time      0.3418
     LOOP+:  cpu time     11.1883: real time     11.3312


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9224: real time      3.9481
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0507: real time      4.0773

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3633209E-01  (-0.2633947E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1238155 magnetization 

  free energy =  -0.179971017572E+04  energy without entropy=  -0.179970988411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3522
  RMM-DIIS:  cpu time      1.2839: real time      1.2950
    ORTHCH:  cpu time      0.1394: real time      0.1433
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9040: real time      1.9222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1500120E-02  (-0.1566243E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1241062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.179971167584E+04  energy without entropy=  -0.179971137739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3527
  RMM-DIIS:  cpu time      1.4288: real time      1.4395
    ORTHCH:  cpu time      0.1335: real time      0.1341
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0497: real time      2.0643

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3717405E-03  (-0.3685033E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1242119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834  0.6834

  free energy =  -0.179971204758E+04  energy without entropy=  -0.179971175052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      0.9771: real time      0.9841
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5357: real time      1.5463

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2662977E-04  (-0.4452235E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1242119 magnetization 

  free energy =  -0.179971207421E+04  energy without entropy=  -0.179971177981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0560
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6776: real time      0.6817
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71207421 eV

  energy  without entropy=    -1799.71177981  energy(sigma->0) =    -1799.71192701
 
 d Force = 0.3801716E-01[-0.978E-02, 0.858E-01]  d Energy = 0.3820323E-01-0.186E-03
 d Force =-0.9022035E+00[-0.115E+01,-0.658E+00]  d Ewald  =-0.9023063E+00 0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.605980    1.019032
  FORCE total and by dimension   17.650147    2.179586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.712074  see above
  kinetic energy EKIN   =        10.450553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.261522 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3316: real time      0.3855
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135960.92 KBytes
  max/ min on nodes  :       7008.81       4331.30

    ORTHCH:  cpu time      0.3383: real time      0.3403
     LOOP+:  cpu time     11.2381: real time     11.3737


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9277: real time      3.9536
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0599: real time      4.0867

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4510827E-01  (-0.1966980E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1224631 magnetization 

  free energy =  -0.179975715585E+04  energy without entropy=  -0.179975686877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.1954: real time      1.2053
    ORTHCH:  cpu time      0.1418: real time      0.1426
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0798: real time      0.0802
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8412: real time      1.8550

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1286576E-02  (-0.1353964E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1230504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6138
  0.6138

  free energy =  -0.179975844243E+04  energy without entropy=  -0.179975815620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4245: real time      1.4461
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0425: real time      2.0678

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3371622E-03  (-0.3370907E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1234445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6577
  0.6577  0.6577

  free energy =  -0.179975877959E+04  energy without entropy=  -0.179975849307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0858
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3450: real time      0.3472
  RMM-DIIS:  cpu time      1.0059: real time      1.0216
    ORTHCH:  cpu time      0.2186: real time      0.2194
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.6705: real time      1.6898

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.1884693E-04  (-0.3729111E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1234445 magnetization 

  free energy =  -0.179975879844E+04  energy without entropy=  -0.179975851165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6810: real time      0.6851
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.75879844 eV

  energy  without entropy=    -1799.75851165  energy(sigma->0) =    -1799.75865504
 
 d Force = 0.4658877E-01[-0.191E-02, 0.951E-01]  d Energy = 0.4672423E-01-0.135E-03
 d Force =-0.8539089E+00[-0.110E+01,-0.607E+00]  d Ewald  =-0.8540240E+00 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.539075    1.010779
  FORCE total and by dimension   17.507211    1.878769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.758798  see above
  kinetic energy EKIN   =        10.496845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.261953 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   270.053
 mean temperature <T/S>/<1/S>  :   270.053

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3523: real time      0.3710
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135961.62 KBytes
  max/ min on nodes  :       7010.74       4331.42

    ORTHCH:  cpu time      0.3356: real time      0.3376
     LOOP+:  cpu time     11.3358: real time     11.4760


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7790: real time      3.8060
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9118: real time      3.9398

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4926408E-01  (-0.2624391E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1217522 magnetization 

  free energy =  -0.179980804368E+04  energy without entropy=  -0.179980772940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.3490: real time      0.3515
  RMM-DIIS:  cpu time      1.1900: real time      1.2015
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8119: real time      1.8275

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1603496E-02  (-0.1689179E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1222141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.179980964717E+04  energy without entropy=  -0.179980932866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3487: real time      0.3515
  RMM-DIIS:  cpu time      1.4160: real time      1.4361
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0343: real time      2.0587

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4282004E-03  (-0.4286429E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1224150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.179981007537E+04  energy without entropy=  -0.179980975917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      0.9881: real time      0.9959
    ORTHCH:  cpu time      0.1390: real time      0.1398
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5495: real time      1.5609

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2373884E-04  (-0.4610355E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1224150 magnetization 

  free energy =  -0.179981009911E+04  energy without entropy=  -0.179980978545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6821
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81009911 eV

  energy  without entropy=    -1799.80978545  energy(sigma->0) =    -1799.80994228
 
 d Force = 0.5118487E-01[ 0.178E-02, 0.101E+00]  d Energy = 0.5130067E-01-0.116E-03
 d Force =-0.8298734E+00[-0.108E+01,-0.580E+00]  d Ewald  =-0.8299991E+00 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.559262    1.003001
  FORCE total and by dimension   17.372478    1.892899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.810099  see above
  kinetic energy EKIN   =        10.547725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.262374 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3465: real time      0.3599
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135959.32 KBytes
  max/ min on nodes  :       7011.38       4335.70

    ORTHCH:  cpu time      0.3904: real time      0.3926
     LOOP+:  cpu time     11.0781: real time     11.1835


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9726: real time      3.9999
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1021: real time      4.1305

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4970844E-01  (-0.2830164E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1203017 magnetization 

  free energy =  -0.179985978382E+04  energy without entropy=  -0.179985940819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3519: real time      0.3544
  RMM-DIIS:  cpu time      3.0155: real time      3.0456
    ORTHCH:  cpu time      0.1372: real time      0.1380
       DOS:  cpu time      0.0039: real time      0.0040
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6375: real time      3.6716

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1602889E-02  (-0.1688195E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1211520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  0.6168

  free energy =  -0.179986138671E+04  energy without entropy=  -0.179986100851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3482: real time      0.3506
  RMM-DIIS:  cpu time      1.4196: real time      1.4308
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0354: real time      2.0505

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4342487E-03  (-0.4328425E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1216330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863  0.6863

  free energy =  -0.179986182095E+04  energy without entropy=  -0.179986144447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.4298: real time      0.4323
  RMM-DIIS:  cpu time      0.9840: real time      0.9924
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6379

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2612661E-04  (-0.4877427E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1216330 magnetization 

  free energy =  -0.179986184708E+04  energy without entropy=  -0.179986147256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.6819: real time      0.6865
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86184708 eV

  energy  without entropy=    -1799.86147256  energy(sigma->0) =    -1799.86165982
 
 d Force = 0.5162141E-01[ 0.140E-02, 0.102E+00]  d Energy = 0.5174797E-01-0.127E-03
 d Force =-0.8330936E+00[-0.109E+01,-0.580E+00]  d Ewald  =-0.8332327E+00 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.565003    0.996283
  FORCE total and by dimension   17.256122    1.917053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.861847  see above
  kinetic energy EKIN   =        10.599051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.262796 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3445: real time      0.3587
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135960.16 KBytes
  max/ min on nodes  :       7010.78       4336.49

    ORTHCH:  cpu time      0.3419: real time      0.3441
     LOOP+:  cpu time     13.1212: real time     13.2409


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0631
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9241: real time      3.9518
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0602: real time      4.0898

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4646646E-01  (-0.2227559E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1196842 magnetization 

  free energy =  -0.179990828742E+04  energy without entropy=  -0.179990781054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3465: real time      0.3488
  RMM-DIIS:  cpu time      1.1896: real time      1.2014
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8072: real time      1.8230

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1464018E-02  (-0.1565402E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1202092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.179990975144E+04  energy without entropy=  -0.179990926640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3522
  RMM-DIIS:  cpu time      1.4315: real time      1.4428
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0522: real time      2.0676

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4182027E-03  (-0.4204439E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1204241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  0.6841  0.6841

  free energy =  -0.179991016964E+04  energy without entropy=  -0.179990968951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3529: real time      0.3554
  RMM-DIIS:  cpu time      0.9980: real time      1.0057
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5625: real time      1.5739

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1923282E-04  (-0.4537911E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1204241 magnetization 

  free energy =  -0.179991018887E+04  energy without entropy=  -0.179990971322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0545: real time      0.0548
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6784: real time      0.6830
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91018887 eV

  energy  without entropy=    -1799.90971322  energy(sigma->0) =    -1799.90995104
 
 d Force = 0.4820125E-01[-0.270E-02, 0.991E-01]  d Energy = 0.4834179E-01-0.141E-03
 d Force =-0.8642001E+00[-0.112E+01,-0.608E+00]  d Ewald  =-0.8643316E+00 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.557933    0.990976
  FORCE total and by dimension   17.164212    1.929282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.910189  see above
  kinetic energy EKIN   =        10.646981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.263208 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3316: real time      0.3809
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.55 KBytes
  max/ min on nodes  :       7010.16       4336.23

    ORTHCH:  cpu time      0.3382: real time      0.3404
     LOOP+:  cpu time     11.2005: real time     11.3553


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7827: real time      3.8092
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9148: real time      3.9424

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3970115E-01  (-0.2470797E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1181288 magnetization 

  free energy =  -0.179994987079E+04  energy without entropy=  -0.179994924763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3515: real time      0.3539
  RMM-DIIS:  cpu time      1.2165: real time      1.2259
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8380: real time      1.8521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1424749E-02  (-0.1527354E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1189181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229

  free energy =  -0.179995129553E+04  energy without entropy=  -0.179995066877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3975: real time      0.4025
  RMM-DIIS:  cpu time      1.5626: real time      1.5743
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2286: real time      2.2468

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3764894E-03  (-0.3773042E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1193629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7339
  0.7339  0.7339

  free energy =  -0.179995167202E+04  energy without entropy=  -0.179995104926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      0.9983: real time      1.0062
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5576: real time      1.5692

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2128675E-04  (-0.4657414E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1193629 magnetization 

  free energy =  -0.179995169331E+04  energy without entropy=  -0.179995107523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6804: real time      0.6847
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95169331 eV

  energy  without entropy=    -1799.95107523  energy(sigma->0) =    -1799.95138427
 
 d Force = 0.4135846E-01[-0.101E-01, 0.928E-01]  d Energy = 0.4150444E-01-0.146E-03
 d Force =-0.9220303E+00[-0.118E+01,-0.662E+00]  d Ewald  =-0.9221573E+00 0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.540592    0.987167
  FORCE total and by dimension   17.098239    1.931002
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.951693  see above
  kinetic energy EKIN   =        10.688102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.263592 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3332: real time      0.3861
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135958.74 KBytes
  max/ min on nodes  :       7010.78       4337.85

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.2425: real time     11.4210


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0113
     EDDAV:  cpu time      3.7897: real time      3.8168
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0669: real time      0.0672
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9325: real time      3.9607

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2994093E-01  (-0.2359007E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1170749 magnetization 

  free energy =  -0.179998161295E+04  energy without entropy=  -0.179998081241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0823
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3688: real time      0.3712
  RMM-DIIS:  cpu time      1.1955: real time      1.2043
    ORTHCH:  cpu time      0.1371: real time      0.1376
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8559: real time      1.8705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1405563E-02  (-0.1509943E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1178363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.179998301851E+04  energy without entropy=  -0.179998220229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.4895: real time      1.5016
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1081: real time      2.1241

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3539404E-03  (-0.3537490E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1181535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  0.7114  0.7114

  free energy =  -0.179998337245E+04  energy without entropy=  -0.179998256314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3504: real time      0.3528
  RMM-DIIS:  cpu time      0.9726: real time      0.9801
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.5360: real time      1.5471

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1991155E-04  (-0.4325351E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1181535 magnetization 

  free energy =  -0.179998339237E+04  energy without entropy=  -0.179998258908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6749: real time      0.6791
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98339237 eV

  energy  without entropy=    -1799.98258908  energy(sigma->0) =    -1799.98299072
 
 d Force = 0.3149672E-01[-0.205E-01, 0.835E-01]  d Energy = 0.3169906E-01-0.202E-03
 d Force =-0.1003410E+01[-0.127E+01,-0.741E+00]  d Ewald  =-0.1003527E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0987: real time      0.0991


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.513332    0.985096
  FORCE total and by dimension   17.062371    1.956606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.983392  see above
  kinetic energy EKIN   =        10.719403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.263989 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3659: real time      0.3802
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135966.17 KBytes
  max/ min on nodes  :       7011.09       4338.23

    ORTHCH:  cpu time      0.3401: real time      0.3422
     LOOP+:  cpu time     11.2331: real time     11.3523


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8267: real time      3.8527
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.9562: real time      3.9830

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1731863E-01  (-0.2181302E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1157525 magnetization 

  free energy =  -0.180000069109E+04  energy without entropy=  -0.179999966682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3540
  RMM-DIIS:  cpu time      1.1889: real time      1.1995
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8112: real time      1.8264

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1633145E-02  (-0.1713792E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1167171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.180000232423E+04  energy without entropy=  -0.180000129135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3448: real time      0.3473
  RMM-DIIS:  cpu time      1.4317: real time      1.4430
    ORTHCH:  cpu time      0.1370: real time      0.1378
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0461: real time      2.0615

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4627822E-03  (-0.4613744E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1172397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486  0.6486

  free energy =  -0.180000278701E+04  energy without entropy=  -0.180000175832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      0.9778: real time      0.9853
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5385: real time      1.5494

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2815562E-04  (-0.4614759E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1172397 magnetization 

  free energy =  -0.180000281517E+04  energy without entropy=  -0.180000179159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6826: real time      0.6868
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00281517 eV

  energy  without entropy=    -1800.00179159  energy(sigma->0) =    -1800.00230338
 
 d Force = 0.1918858E-01[-0.332E-01, 0.715E-01]  d Energy = 0.1942280E-01-0.234E-03
 d Force =-0.1103789E+01[-0.137E+01,-0.840E+00]  d Ewald  =-0.1103884E+01 0.951E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0864


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.475731    0.984780
  FORCE total and by dimension   17.056888    2.039680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.002815  see above
  kinetic energy EKIN   =        10.738447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.264368 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3286: real time      0.3947
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135974.55 KBytes
  max/ min on nodes  :       7012.10       4338.34

    ORTHCH:  cpu time      0.3323: real time      0.3344
     LOOP+:  cpu time     11.0550: real time     11.2023


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.9774: real time      4.0102
       DOS:  cpu time      0.0076: real time      0.0076
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1123: real time      4.1460

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3255115E-02  (-0.2856459E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1153174 magnetization 

  free energy =  -0.180000604213E+04  energy without entropy=  -0.180000478079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3529: real time      0.3552
  RMM-DIIS:  cpu time      1.1924: real time      1.2014
    ORTHCH:  cpu time      0.1412: real time      0.1420
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609507E-02  (-0.1701694E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1159480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.180000765163E+04  energy without entropy=  -0.180000636353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.4227: real time      1.4337
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0426: real time      2.0575

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4266061E-03  (-0.4236280E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1161882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744  0.6744

  free energy =  -0.180000807824E+04  energy without entropy=  -0.180000680565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      0.9925: real time      0.9999
    ORTHCH:  cpu time      0.1336: real time      0.1354
       DOS:  cpu time      0.0062: real time      0.0062
    --------------------------------------------
      LOOP:  cpu time      1.5503: real time      1.5624

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2716076E-04  (-0.4788924E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1161882 magnetization 

  free energy =  -0.180000810540E+04  energy without entropy=  -0.180000683882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6772: real time      0.6815
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00810540 eV

  energy  without entropy=    -1800.00683882  energy(sigma->0) =    -1800.00747211
 
 d Force = 0.5091823E-02[-0.476E-01, 0.577E-01]  d Energy = 0.5290233E-02-0.198E-03
 d Force =-0.1217279E+01[-0.148E+01,-0.953E+00]  d Ewald  =-0.1217352E+01 0.721E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.428652    0.986431
  FORCE total and by dimension   17.085481    2.123248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.008105  see above
  kinetic energy EKIN   =        10.743452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.264653 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3283: real time      0.3907
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135971.97 KBytes
  max/ min on nodes  :       7013.59       4338.16

    ORTHCH:  cpu time      0.3371: real time      0.3392
     LOOP+:  cpu time     11.2198: real time     11.3987


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0824
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.9340: real time      3.9620
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0879: real time      4.1169

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1171449E-01  (-0.3015200E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1142259 magnetization 

  free energy =  -0.179999636375E+04  energy without entropy=  -0.179999485033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0616
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      1.1951: real time      1.2043
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8180: real time      1.8332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617184E-02  (-0.1697134E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1149567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6232
  0.6232

  free energy =  -0.179999798094E+04  energy without entropy=  -0.179999644911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3524: real time      0.3547
  RMM-DIIS:  cpu time      1.4664: real time      1.4774
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0884: real time      2.1033

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3968688E-03  (-0.3924068E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1153785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705  0.6705

  free energy =  -0.179999837780E+04  energy without entropy=  -0.179999685747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3416: real time      0.3440
  RMM-DIIS:  cpu time      1.0057: real time      1.0137
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5595: real time      1.5713

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3013919E-04  (-0.4756909E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1153785 magnetization 

  free energy =  -0.179999840794E+04  energy without entropy=  -0.179999689437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6837
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99840794 eV

  energy  without entropy=    -1799.99689437  energy(sigma->0) =    -1799.99765116
 
 d Force =-0.9932316E-02[-0.625E-01, 0.427E-01]  d Energy =-0.9697458E-02-0.235E-03
 d Force =-0.1337425E+01[-0.160E+01,-0.107E+01]  d Ewald  =-0.1337474E+01 0.488E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: 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     2.374578    0.989989
  FORCE total and by dimension   17.147120    2.206898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.998408  see above
  kinetic energy EKIN   =        10.733496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.264912 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.3294: real time      0.3828
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135961.82 KBytes
  max/ min on nodes  :       7013.39       4338.23

    ORTHCH:  cpu time      0.3366: real time      0.3387
     LOOP+:  cpu time     11.2528: real time     11.4193


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8214: real time      3.8470
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9510: real time      3.9775

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2662990E-01  (-0.2586533E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1140559 magnetization 

  free energy =  -0.179997174791E+04  energy without entropy=  -0.179997000906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0845
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.1951: real time      1.2053
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8397: real time      1.8538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608204E-02  (-0.1700116E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1143201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967

  free energy =  -0.179997335611E+04  energy without entropy=  -0.179997157548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3499: real time      0.3522
  RMM-DIIS:  cpu time      1.4268: real time      1.4379
    ORTHCH:  cpu time      0.1415: real time      0.1423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0503: real time      2.0653

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4349382E-03  (-0.4342766E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1144090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632  0.6632

  free energy =  -0.179997379105E+04  energy without entropy=  -0.179997203154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0793
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.0968: real time      1.1044
    ORTHCH:  cpu time      0.1495: real time      0.1502
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6694: real time      1.6998

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2359670E-04  (-0.4713367E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1144090 magnetization 

  free energy =  -0.179997381465E+04  energy without entropy=  -0.179997205881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7598: real time      0.7641
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.97381465 eV

  energy  without entropy=    -1799.97205881  energy(sigma->0) =    -1799.97293673
 
 d Force =-0.2482184E-01[-0.771E-01, 0.275E-01]  d Energy =-0.2459330E-01-0.229E-03
 d Force =-0.1457029E+01[-0.172E+01,-0.120E+01]  d Ewald  =-0.1457069E+01 0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.412019    0.995419
  FORCE total and by dimension   17.241169    2.288318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.973815  see above
  kinetic energy EKIN   =        10.708716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265099 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3432: real time      0.3590
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135961.26 KBytes
  max/ min on nodes  :       7011.44       4336.30

    ORTHCH:  cpu time      0.3379: real time      0.3397
     LOOP+:  cpu time     11.3014: real time     11.4145


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7755: real time      3.7992
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9062: real time      3.9308

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4073630E-01  (-0.3353449E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1130596 magnetization 

  free energy =  -0.179993305475E+04  energy without entropy=  -0.179993107417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3436: real time      0.3458
  RMM-DIIS:  cpu time      1.2049: real time      1.2135
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8192: real time      1.8316

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1911529E-02  (-0.2016435E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1134906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5994
  0.5994

  free energy =  -0.179993496628E+04  energy without entropy=  -0.179993296476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.4660: real time      1.4761
    ORTHCH:  cpu time      0.1369: real time      0.1375
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0845: real time      2.0983

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5074351E-03  (-0.5037077E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1137528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  0.7343  0.7343

  free energy =  -0.179993547371E+04  energy without entropy=  -0.179993349087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3534: real time      0.3555
  RMM-DIIS:  cpu time      1.0235: real time      1.0306
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5900: real time      1.6026

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3408552E-04  (-0.5956728E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1137528 magnetization 

  free energy =  -0.179993550780E+04  energy without entropy=  -0.179993352615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6811: real time      0.6849
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93550780 eV

  energy  without entropy=    -1799.93352615  energy(sigma->0) =    -1799.93451697
 
 d Force =-0.3858165E-01[-0.904E-01, 0.132E-01]  d Energy =-0.3830685E-01-0.275E-03
 d Force =-0.1568905E+01[-0.183E+01,-0.131E+01]  d Ewald  =-0.1568930E+01 0.251E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.511176    1.002513
  FORCE total and by dimension   17.364035    2.363402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.935508  see above
  kinetic energy EKIN   =        10.670240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265268 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   276.322
 mean temperature <T/S>/<1/S>  :   276.322

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3643: real time      0.4076
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135952.92 KBytes
  max/ min on nodes  :       7010.93       4335.05

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.1383: real time     11.2579


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.9748: real time      4.0001
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1037: real time      4.1301

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5219069E-01  (-0.2361744E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1128083 magnetization 

  free energy =  -0.179988328303E+04  energy without entropy=  -0.179988110800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0120: real time      0.0122
    EDDIAG:  cpu time      0.3499: real time      0.3541
  RMM-DIIS:  cpu time      1.1940: real time      1.2022
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8381: real time      1.8521

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1667417E-02  (-0.1762472E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1129237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.179988495044E+04  energy without entropy=  -0.179988275285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4320: real time      1.4421
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0533: real time      2.0671

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4812200E-03  (-0.4798541E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1129230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.179988543166E+04  energy without entropy=  -0.179988326026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.0062: real time      1.0133
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5659: real time      1.5766

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2637886E-04  (-0.4996089E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1129230 magnetization 

  free energy =  -0.179988545804E+04  energy without entropy=  -0.179988327495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6843
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88545804 eV

  energy  without entropy=    -1799.88327495  energy(sigma->0) =    -1799.88436650
 
 d Force =-0.5028974E-01[-0.101E+00, 0.829E-03]  d Energy =-0.5004976E-01-0.240E-03
 d Force =-0.1666133E+01[-0.192E+01,-0.141E+01]  d Ewald  =-0.1666152E+01 0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0852


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.601150    1.010877
  FORCE total and by dimension   17.508906    2.428132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.885458  see above
  kinetic energy EKIN   =        10.620111
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265347 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3331: real time      0.3856
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.07 KBytes
  max/ min on nodes  :       7011.04       4334.12

    ORTHCH:  cpu time      0.3401: real time      0.3420
     LOOP+:  cpu time     11.2659: real time     11.4034


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8089: real time      3.8333
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9371: real time      3.9624

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6090434E-01  (-0.3259447E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1122648 magnetization 

  free energy =  -0.179982452732E+04  energy without entropy=  -0.179982217271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3416: real time      0.3438
  RMM-DIIS:  cpu time      1.2408: real time      1.2541
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8546: real time      1.8715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1615341E-02  (-0.1698532E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1122379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.179982614266E+04  energy without entropy=  -0.179982378325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3489: real time      0.3512
  RMM-DIIS:  cpu time      1.5243: real time      1.5343
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1418: real time      2.1557

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3916992E-03  (-0.3881032E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1122467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  0.7274  0.7274

  free energy =  -0.179982653436E+04  energy without entropy=  -0.179982418517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.0092: real time      1.0164
    ORTHCH:  cpu time      0.1398: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5658: real time      1.5770

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3034715E-04  (-0.5043897E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1122467 magnetization 

  free energy =  -0.179982656471E+04  energy without entropy=  -0.179982422209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6813: real time      0.6854
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82656471 eV

  energy  without entropy=    -1799.82422209  energy(sigma->0) =    -1799.82539340
 
 d Force =-0.5912023E-01[-0.109E+00,-0.892E-02]  d Energy =-0.5889333E-01-0.227E-03
 d Force =-0.1742792E+01[-0.199E+01,-0.150E+01]  d Ewald  =-0.1742801E+01 0.980E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.713157    1.019954
  FORCE total and by dimension   17.666119    2.479174
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.826565  see above
  kinetic energy EKIN   =        10.561194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265370 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3407: real time      0.3637
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.48 KBytes
  max/ min on nodes  :       7010.38       4332.71

    ORTHCH:  cpu time      0.3391: real time      0.3409
     LOOP+:  cpu time     11.2153: real time     11.3298


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.8907: real time      3.9154
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0221: real time      4.0477

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6590442E-01  (-0.1977065E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1114986 magnetization 

  free energy =  -0.179976062994E+04  energy without entropy=  -0.179975817798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3469: real time      0.3492
  RMM-DIIS:  cpu time      1.1920: real time      1.2031
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8081: real time      1.8229

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1394633E-02  (-0.1467038E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1115657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.179976202457E+04  energy without entropy=  -0.179975949023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.5532: real time      1.5690
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1675: real time      2.1870

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3877081E-03  (-0.3860334E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1114554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625  0.6625

  free energy =  -0.179976241228E+04  energy without entropy=  -0.179975992698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0841
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      0.9611: real time      0.9680
    ORTHCH:  cpu time      0.1405: real time      0.1413
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5244: real time      1.5584

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2654501E-04  (-0.3981044E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1114554 magnetization 

  free energy =  -0.179976243882E+04  energy without entropy=  -0.179975994255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0497: real time      0.0498
    FORNL :  cpu time      0.7043: real time      0.7083
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76243882 eV

  energy  without entropy=    -1799.75994255  energy(sigma->0) =    -1799.76119069
 
 d Force =-0.6435990E-01[-0.114E+00,-0.152E-01]  d Energy =-0.6412588E-01-0.234E-03
 d Force =-0.1794158E+01[-0.203E+01,-0.156E+01]  d Ewald  =-0.1794172E+01 0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.900191    1.029239
  FORCE total and by dimension   17.826940    2.511538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.762439  see above
  kinetic energy EKIN   =        10.497064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265375 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3471: real time      0.3602
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135925.55 KBytes
  max/ min on nodes  :       7011.80       4331.65

    ORTHCH:  cpu time      0.3374: real time      0.3394
     LOOP+:  cpu time     11.2760: real time     11.3947


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7980: real time      3.8220
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9291: real time      3.9541

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6744651E-01  (-0.2434878E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1112730 magnetization 

  free energy =  -0.179969496577E+04  energy without entropy=  -0.179969234020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.1965: real time      1.2060
    ORTHCH:  cpu time      0.1402: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8276

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1559178E-02  (-0.1619733E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1108663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.179969652494E+04  energy without entropy=  -0.179969393214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3451: real time      0.3475
  RMM-DIIS:  cpu time      1.4315: real time      1.4416
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0452: real time      2.0590

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4226400E-03  (-0.4205228E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1107134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.179969694758E+04  energy without entropy=  -0.179969434707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1035: real time      0.1041
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      0.9917: real time      0.9985
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5952: real time      1.6056

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3249554E-04  (-0.4451141E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1107134 magnetization 

  free energy =  -0.179969698008E+04  energy without entropy=  -0.179969439205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6863: real time      0.6905
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.69698008 eV

  energy  without entropy=    -1799.69439205  energy(sigma->0) =    -1799.69568607
 
 d Force =-0.6567922E-01[-0.114E+00,-0.176E-01]  d Energy =-0.6545874E-01-0.220E-03
 d Force =-0.1816982E+01[-0.205E+01,-0.159E+01]  d Ewald  =-0.1817002E+01 0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.030223    1.037929
  FORCE total and by dimension   17.977460    2.521824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.696980  see above
  kinetic energy EKIN   =        10.431618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265362 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3292: real time      0.4563
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135933.96 KBytes
  max/ min on nodes  :       7013.44       4332.91

    ORTHCH:  cpu time      0.3385: real time      0.3404
     LOOP+:  cpu time     11.0920: real time     11.2945


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      4.4132: real time      4.4518
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.5485: real time      4.5880

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6455684E-01  (-0.2618208E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1104191 magnetization 

  free energy =  -0.179963239074E+04  energy without entropy=  -0.179962972890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3537: real time      0.3558
  RMM-DIIS:  cpu time      1.1950: real time      1.2044
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8312

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1426732E-02  (-0.1483139E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1101551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.179963381747E+04  energy without entropy=  -0.179963109732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.4170: real time      1.4279
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0377: real time      2.0522

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3547497E-03  (-0.3513426E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1098307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6457
  0.6457  0.6457

  free energy =  -0.179963417222E+04  energy without entropy=  -0.179963149748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      0.9808: real time      0.9877
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5417: real time      1.5520

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2910769E-04  (-0.4246176E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1098307 magnetization 

  free energy =  -0.179963420133E+04  energy without entropy=  -0.179963151684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7187: real time      0.7247
    FORCOR:  cpu time      0.1166: real time      0.1171
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63420133 eV

  energy  without entropy=    -1799.63151684  energy(sigma->0) =    -1799.63285909
 
 d Force =-0.6299148E-01[-0.110E+00,-0.160E-01]  d Energy =-0.6277875E-01-0.213E-03
 d Force =-0.1809884E+01[-0.203E+01,-0.159E+01]  d Ewald  =-0.1809900E+01 0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102730    1.045494
  FORCE total and by dimension   18.108490    2.505025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.634201  see above
  kinetic energy EKIN   =        10.368844
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265357 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3331: real time      0.3856
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.95 KBytes
  max/ min on nodes  :       7014.02       4331.89

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.7063: real time     11.8674


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9424: real time      3.9672
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0713: real time      4.0970

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5781289E-01  (-0.2104600E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1096142 magnetization 

  free energy =  -0.179957635934E+04  energy without entropy=  -0.179957362289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.4269: real time      1.4367
    ORTHCH:  cpu time      0.1679: real time      0.1687
       DOS:  cpu time      0.0057: real time      0.0058
    CHARGE:  cpu time      0.0655: real time      0.0658
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0876: real time      2.1011

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1241441E-02  (-0.1325752E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1090283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.179957760078E+04  energy without entropy=  -0.179957489147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0633
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.4109: real time      0.4132
  RMM-DIIS:  cpu time      1.4227: real time      1.4343
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1076: real time      2.1228

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3170949E-03  (-0.3197959E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1087700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951  0.6951

  free energy =  -0.179957791787E+04  energy without entropy=  -0.179957519368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1131: real time      0.1137
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3454: real time      0.3475
  RMM-DIIS:  cpu time      0.9457: real time      0.9524
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5581: real time      1.5682

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.1433038E-04  (-0.3704767E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1087700 magnetization 

  free energy =  -0.179957793220E+04  energy without entropy=  -0.179957522594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6815: real time      0.6854
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.57793220 eV

  energy  without entropy=    -1799.57522594  energy(sigma->0) =    -1799.57657907
 
 d Force =-0.5653834E-01[-0.103E+00,-0.104E-01]  d Energy =-0.5626913E-01-0.269E-03
 d Force =-0.1773593E+01[-0.198E+01,-0.156E+01]  d Ewald  =-0.1773616E+01 0.233E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.113784    1.051390
  FORCE total and by dimension   18.210603    2.543086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.577932  see above
  kinetic energy EKIN   =        10.312487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265445 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3276: real time      0.4631
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135951.05 KBytes
  max/ min on nodes  :       7015.86       4329.20

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.5263: real time     11.7380


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7818: real time      3.8073
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9107: real time      3.9370

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4871203E-01  (-0.2179824E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1078942 magnetization 

  free energy =  -0.179952920584E+04  energy without entropy=  -0.179952651653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3460: real time      0.3482
  RMM-DIIS:  cpu time      1.2046: real time      1.2127
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8208: real time      1.8325

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1451559E-02  (-0.1554728E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1078752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.179953065740E+04  energy without entropy=  -0.179952782854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3475: real time      0.3495
  RMM-DIIS:  cpu time      1.4824: real time      1.4951
    ORTHCH:  cpu time      0.1395: real time      0.1427
       DOS:  cpu time      0.0156: real time      0.0160
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1118: real time      2.1311

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4163304E-03  (-0.4190458E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1075676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  0.7423  0.7423

  free energy =  -0.179953107373E+04  energy without entropy=  -0.179952833223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.1237: real time      1.1344
    ORTHCH:  cpu time      0.1631: real time      0.1639
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.7103: real time      1.7246

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1960729E-04  (-0.4477179E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1075676 magnetization 

  free energy =  -0.179953109334E+04  energy without entropy=  -0.179952830612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0823: real time      0.0826
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.7608: real time      0.7650
    FORCOR:  cpu time      0.1205: real time      0.1209
    FORHAR:  cpu time      0.0595: real time      0.0596
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53109334 eV

  energy  without entropy=    -1799.52830612  energy(sigma->0) =    -1799.52969973
 
 d Force =-0.4705953E-01[-0.925E-01,-0.162E-02]  d Energy =-0.4683887E-01-0.221E-03
 d Force =-0.1710580E+01[-0.191E+01,-0.151E+01]  d Ewald  =-0.1710598E+01 0.186E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.065987    1.055372
  FORCE total and by dimension   18.279571    2.618407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.531093  see above
  kinetic energy EKIN   =        10.265561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265532 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3267: real time      0.4677
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.31 KBytes
  max/ min on nodes  :       7016.53       4328.85

    ORTHCH:  cpu time      0.3407: real time      0.3426
     LOOP+:  cpu time     11.3943: real time     11.6634


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8674: real time      3.8924
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9961: real time      4.0220

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3715742E-01  (-0.2974447E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1073613 magnetization 

  free energy =  -0.179949391631E+04  energy without entropy=  -0.179949104084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      1.2470: real time      1.2588
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8660: real time      1.8814

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1495912E-02  (-0.1598828E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1063170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853

  free energy =  -0.179949541222E+04  energy without entropy=  -0.179949281554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.4309: real time      1.4411
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0495: real time      2.0634

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4219545E-03  (-0.4189090E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1063658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675  0.6675

  free energy =  -0.179949583417E+04  energy without entropy=  -0.179949309219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.0341: real time      1.0486
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5947: real time      1.6127

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.2622407E-04  (-0.4324586E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1063658 magnetization 

  free energy =  -0.179949586040E+04  energy without entropy=  -0.179949318244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6819: real time      0.6857
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49586040 eV

  energy  without entropy=    -1799.49318244  energy(sigma->0) =    -1799.49452142
 
 d Force =-0.3546459E-01[-0.805E-01, 0.958E-02]  d Energy =-0.3523294E-01-0.232E-03
 d Force =-0.1624552E+01[-0.182E+01,-0.143E+01]  d Ewald  =-0.1624562E+01 0.957E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.957674    1.057143
  FORCE total and by dimension   18.310251    2.680429
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.495860  see above
  kinetic energy EKIN   =        10.230170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265691 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3281: real time      0.5486
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.77 KBytes
  max/ min on nodes  :       7014.47       4329.52

    ORTHCH:  cpu time      0.3411: real time      0.3430
     LOOP+:  cpu time     11.2106: real time     11.5391


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.9152: real time      3.9401
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0470: real time      4.0729

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2432110E-01  (-0.3246055E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1051936 magnetization 

  free energy =  -0.179947151307E+04  energy without entropy=  -0.179946898346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3487: real time      0.3519
  RMM-DIIS:  cpu time      1.1954: real time      1.2044
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8147: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1485743E-02  (-0.1553762E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1057045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.179947299882E+04  energy without entropy=  -0.179947005494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      1.4194: real time      1.4295
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0551

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3656181E-03  (-0.3633284E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1049340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5614
  0.5614  0.5614

  free energy =  -0.179947336443E+04  energy without entropy=  -0.179947066404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      0.9942: real time      1.0011
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5563: real time      1.5667

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3420752E-04  (-0.4269022E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1049340 magnetization 

  free energy =  -0.179947339864E+04  energy without entropy=  -0.179947064596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6827
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47339864 eV

  energy  without entropy=    -1799.47064596  energy(sigma->0) =    -1799.47202230
 
 d Force =-0.2266988E-01[-0.675E-01, 0.222E-01]  d Energy =-0.2246176E-01-0.208E-03
 d Force =-0.1520719E+01[-0.171E+01,-0.133E+01]  d Ewald  =-0.1520719E+01-0.270E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.874337    1.056885
  FORCE total and by dimension   18.305781    2.732086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.473399  see above
  kinetic energy EKIN   =        10.207514
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.265884 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3292: real time      0.3838
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135945.55 KBytes
  max/ min on nodes  :       7015.96       4328.77

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     11.1585: real time     11.2886


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.0285: real time      4.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1571: real time      4.1869

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1121844E-01  (-0.1965598E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1041183 magnetization 

  free energy =  -0.179946214600E+04  energy without entropy=  -0.179945937741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1186: real time      0.1199
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.4089: real time      0.4113
  RMM-DIIS:  cpu time      1.1955: real time      1.2045
    ORTHCH:  cpu time      0.1369: real time      0.1376
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9326: real time      1.9463

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1312874E-02  (-0.1396137E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1031486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430

  free energy =  -0.179946345887E+04  energy without entropy=  -0.179946097568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3457: real time      0.3479
  RMM-DIIS:  cpu time      1.4322: real time      1.4425
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0484: real time      2.0623

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3599471E-03  (-0.3626877E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1032734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5454
  0.5454  0.5454

  free energy =  -0.179946381882E+04  energy without entropy=  -0.179946117177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      0.9644: real time      0.9712
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5254: real time      1.5357

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.2513907E-04  (-0.3784115E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1032734 magnetization 

  free energy =  -0.179946384396E+04  energy without entropy=  -0.179946123409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0597: real time      0.0600
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6839
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46384396 eV

  energy  without entropy=    -1799.46123409  energy(sigma->0) =    -1799.46253902
 
 d Force =-0.9736768E-02[-0.548E-01, 0.353E-01]  d Energy =-0.9554683E-02-0.182E-03
 d Force =-0.1404550E+01[-0.159E+01,-0.122E+01]  d Ewald  =-0.1404535E+01-0.158E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0814


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.910383    1.054843
  FORCE total and by dimension   18.270408    2.770622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.463844  see above
  kinetic energy EKIN   =        10.197738
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.266106 eV

  maximum distance moved by ions :      0.93E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   268.293
 mean temperature <T/S>/<1/S>  :   268.293

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3463: real time      0.3693
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.03 KBytes
  max/ min on nodes  :       7014.66       4328.55

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     11.3834: real time     11.5087


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8939: real time      3.9191
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0254: real time      4.0516

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8681587E-03  (-0.2211381E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1015770 magnetization 

  free energy =  -0.179946468698E+04  energy without entropy=  -0.179946220471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0629
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4046: real time      0.4075
  RMM-DIIS:  cpu time      1.2415: real time      1.2508
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9163: real time      1.9325

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1381065E-02  (-0.1534662E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1021429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.179946606804E+04  energy without entropy=  -0.179946326450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      1.4632: real time      1.4734
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0854: real time      2.0993

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3995448E-03  (-0.4054978E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1015381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878  0.6878

  free energy =  -0.179946646759E+04  energy without entropy=  -0.179946388248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3531: real time      0.3553
  RMM-DIIS:  cpu time      0.9803: real time      0.9890
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5457: real time      1.5577

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1698582E-04  (-0.4253926E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1015381 magnetization 

  free energy =  -0.179946648457E+04  energy without entropy=  -0.179946382304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6746: real time      0.6896
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46648457 eV

  energy  without entropy=    -1799.46382304  energy(sigma->0) =    -1799.46515381
 
 d Force = 0.2388517E-02[-0.429E-01, 0.477E-01]  d Energy = 0.2640616E-02-0.252E-03
 d Force =-0.1281946E+01[-0.147E+01,-0.110E+01]  d Ewald  =-0.1281912E+01-0.346E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.935031    1.051365
  FORCE total and by dimension   18.210171    2.797245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.466485  see above
  kinetic energy EKIN   =        10.200045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.266440 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3466: real time      0.3598
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.44 KBytes
  max/ min on nodes  :       7017.41       4327.52

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2862: real time     11.3917


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8030: real time      3.8269
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9343: real time      3.9593

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1142584E-01  (-0.2844496E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1003955 magnetization 

  free energy =  -0.179947789343E+04  energy without entropy=  -0.179947524393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.1922: real time      1.2026
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8331: real time      1.8472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1385539E-02  (-0.1528202E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0995756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.7086

  free energy =  -0.179947927897E+04  energy without entropy=  -0.179947698201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4176: real time      1.4275
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0391: real time      2.0528

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3419932E-03  (-0.3450922E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0998872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586  0.6586

  free energy =  -0.179947962096E+04  energy without entropy=  -0.179947711804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      0.9754: real time      0.9824
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5339: real time      1.5444

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2267392E-04  (-0.4289127E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0998872 magnetization 

  free energy =  -0.179947964364E+04  energy without entropy=  -0.179947719497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6999: real time      0.7150
    FORCOR:  cpu time      0.1397: real time      0.1403
    FORHAR:  cpu time      0.0495: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47964364 eV

  energy  without entropy=    -1799.47719497  energy(sigma->0) =    -1799.47841930
 
 d Force = 0.1294695E-01[-0.330E-01, 0.589E-01]  d Energy = 0.1315906E-01-0.212E-03
 d Force =-0.1158032E+01[-0.134E+01,-0.974E+00]  d Ewald  =-0.1157981E+01-0.506E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0884


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.950840    1.046994
  FORCE total and by dimension   18.134471    2.813309
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0014: real time      0.0014

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.479644  see above
  kinetic energy EKIN   =        10.212884
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.266760 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3448: real time      0.3582
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135929.09 KBytes
  max/ min on nodes  :       7016.59       4325.81

    ORTHCH:  cpu time      0.3410: real time      0.3428
     LOOP+:  cpu time     11.1278: real time     11.2298


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8892: real time      3.9139
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0194: real time      4.0450

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2015430E-01  (-0.2004593E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0977741 magnetization 

  free energy =  -0.179949977527E+04  energy without entropy=  -0.179949751563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0624
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.1952: real time      1.2035
    ORTHCH:  cpu time      0.1375: real time      0.1380
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8166: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1259122E-02  (-0.1354662E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0986611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.179950103439E+04  energy without entropy=  -0.179949838019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4113: real time      1.4218
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0312: real time      2.0452

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3088374E-03  (-0.3201285E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0982121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5359
  0.5359  0.5359

  free energy =  -0.179950134323E+04  energy without entropy=  -0.179949890573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3812: real time      0.3834
  RMM-DIIS:  cpu time      0.9638: real time      0.9709
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5568: real time      1.5674

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2160908E-04  (-0.3696473E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0982121 magnetization 

  free energy =  -0.179950136484E+04  energy without entropy=  -0.179949889720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6797: real time      0.6837
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50136484 eV

  energy  without entropy=    -1799.49889720  energy(sigma->0) =    -1799.50013102
 
 d Force = 0.2145627E-01[-0.250E-01, 0.680E-01]  d Energy = 0.2172120E-01-0.265E-03
 d Force =-0.1037376E+01[-0.122E+01,-0.853E+00]  d Ewald  =-0.1037311E+01-0.658E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.955925    1.042762
  FORCE total and by dimension   18.061162    2.818408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.501365  see above
  kinetic energy EKIN   =        10.234233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.267132 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3270: real time      0.4009
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.46 KBytes
  max/ min on nodes  :       7018.57       4324.34

    ORTHCH:  cpu time      0.3356: real time      0.3375
     LOOP+:  cpu time     11.1196: real time     11.2704


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9458: real time      3.9712
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0736: real time      4.0999

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2622721E-01  (-0.2064823E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0968271 magnetization 

  free energy =  -0.179952757044E+04  energy without entropy=  -0.179952510109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0626
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.1949: real time      1.2036
    ORTHCH:  cpu time      0.1385: real time      0.1398
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8144: real time      1.8296

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1434903E-02  (-0.1624498E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0960609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734

  free energy =  -0.179952900534E+04  energy without entropy=  -0.179952692447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      1.4307: real time      1.4409
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0474: real time      2.0611

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4070365E-03  (-0.4209129E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0964403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

  free energy =  -0.179952941238E+04  energy without entropy=  -0.179952712158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      0.9985: real time      1.0061
    ORTHCH:  cpu time      0.1354: real time      0.1360
       DOS:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5703

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.1370360E-04  (-0.4544783E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0964403 magnetization 

  free energy =  -0.179952942608E+04  energy without entropy=  -0.179952717702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0580
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6826: real time      0.6867
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52942608 eV

  energy  without entropy=    -1799.52717702  energy(sigma->0) =    -1799.52830155
 
 d Force = 0.2783926E-01[-0.194E-01, 0.750E-01]  d Energy = 0.2806124E-01-0.222E-03
 d Force =-0.9228147E+00[-0.111E+01,-0.737E+00]  d Ewald  =-0.9227398E+00-0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0847


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.951991    1.038951
  FORCE total and by dimension   17.995161    2.813117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.529426  see above
  kinetic energy EKIN   =        10.261981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.267445 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3369: real time      0.3736
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135927.64 KBytes
  max/ min on nodes  :       7017.78       4323.18

    ORTHCH:  cpu time      0.3361: real time      0.3381
     LOOP+:  cpu time     11.2034: real time     11.3378


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.7700: real time      3.7942
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8991: real time      3.9243

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3068942E-01  (-0.2632617E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0945037 magnetization 

  free energy =  -0.179956010180E+04  energy without entropy=  -0.179955805233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3483: real time      0.3507
  RMM-DIIS:  cpu time      1.1950: real time      1.2034
    ORTHCH:  cpu time      0.1364: real time      0.1370
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8130: real time      1.8253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432793E-02  (-0.1660104E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0956296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  0.7152

  free energy =  -0.179956153459E+04  energy without entropy=  -0.179955905475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0175: real time      0.0176
    EDDIAG:  cpu time      0.4118: real time      0.4141
  RMM-DIIS:  cpu time      1.4653: real time      1.4966
    ORTHCH:  cpu time      0.1373: real time      0.1381
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1534: real time      2.1886

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3713641E-03  (-0.3809433E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0950295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485  0.6485

  free energy =  -0.179956190595E+04  energy without entropy=  -0.179955967676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1426: real time      0.1440
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      0.9788: real time      0.9859
    ORTHCH:  cpu time      0.1396: real time      0.1409
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6318

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1718905E-04  (-0.4581564E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0950295 magnetization 

  free energy =  -0.179956192314E+04  energy without entropy=  -0.179955964466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.6780: real time      0.6821
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56192314 eV

  energy  without entropy=    -1799.55964466  energy(sigma->0) =    -1799.56078390
 
 d Force = 0.3223981E-01[-0.155E-01, 0.800E-01]  d Energy = 0.3249707E-01-0.257E-03
 d Force =-0.8163327E+00[-0.100E+01,-0.630E+00]  d Ewald  =-0.8162462E+00-0.865E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.939732    1.036191
  FORCE total and by dimension   17.947351    2.798605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.561923  see above
  kinetic energy EKIN   =        10.294166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.267757 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3457: real time      0.3601
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135927.91 KBytes
  max/ min on nodes  :       7018.42       4319.42

    ORTHCH:  cpu time      0.3379: real time      0.3397
     LOOP+:  cpu time     11.2002: real time     11.3118


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7794: real time      3.8037
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9091: real time      3.9343

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3391907E-01  (-0.2458966E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0941557 magnetization 

  free energy =  -0.179959582503E+04  energy without entropy=  -0.179959351342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.2497: real time      1.2585
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8704: real time      1.8828

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1390790E-02  (-0.1584603E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0932062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842

  free energy =  -0.179959721582E+04  energy without entropy=  -0.179959533867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.4052: real time      1.4151
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0221: real time      2.0357

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3260497E-03  (-0.3419023E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0935656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459  0.6459

  free energy =  -0.179959754187E+04  energy without entropy=  -0.179959545402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0905
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      0.9815: real time      0.9890
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5728: real time      1.5860

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1515666E-04  (-0.4385630E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0935656 magnetization 

  free energy =  -0.179959755702E+04  energy without entropy=  -0.179959548965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6795: real time      0.6838
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.59755702 eV

  energy  without entropy=    -1799.59548965  energy(sigma->0) =    -1799.59652334
 
 d Force = 0.3542491E-01[-0.126E-01, 0.834E-01]  d Energy = 0.3563388E-01-0.209E-03
 d Force =-0.7179296E+00[-0.906E+00,-0.530E+00]  d Ewald  =-0.7178438E+00-0.858E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.162679    1.034944
  FORCE total and by dimension   17.925754    2.774237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.597557  see above
  kinetic energy EKIN   =        10.329587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.267970 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3411: real time      0.3617
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.43 KBytes
  max/ min on nodes  :       7019.34       4320.84

    ORTHCH:  cpu time      0.3771: real time      0.3790
     LOOP+:  cpu time     11.1250: real time     11.2224


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0734
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.7508: real time      3.7753
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8931: real time      3.9186

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3654820E-01  (-0.1942024E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0917498 magnetization 

  free energy =  -0.179963409006E+04  energy without entropy=  -0.179963223406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3441: real time      0.3463
  RMM-DIIS:  cpu time      1.1971: real time      1.2056
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8228

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1446306E-02  (-0.1680953E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0929879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.179963553637E+04  energy without entropy=  -0.179963323406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3462: real time      0.3484
  RMM-DIIS:  cpu time      1.4240: real time      1.4343
    ORTHCH:  cpu time      0.1353: real time      0.1360
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0402: real time      2.0541

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4123656E-03  (-0.4313810E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0925043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352  0.6352

  free energy =  -0.179963594873E+04  energy without entropy=  -0.179963387636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0810
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3478: real time      0.3505
  RMM-DIIS:  cpu time      0.9768: real time      0.9886
    ORTHCH:  cpu time      0.1343: real time      0.1349
       DOS:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      1.5576: real time      1.5732

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1353348E-04  (-0.4546426E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0925043 magnetization 

  free energy =  -0.179963596227E+04  energy without entropy=  -0.179963386158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0561
    FORLOC:  cpu time      0.0388: real time      0.0388
    FORNL :  cpu time      0.6768: real time      0.6810
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.63596227 eV

  energy  without entropy=    -1799.63386158  energy(sigma->0) =    -1799.63491193
 
 d Force = 0.3818351E-01[-0.997E-02, 0.863E-01]  d Energy = 0.3840525E-01-0.222E-03
 d Force =-0.6269186E+00[-0.817E+00,-0.437E+00]  d Ewald  =-0.6268383E+00-0.804E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0845


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.436291    1.035221
  FORCE total and by dimension   17.930551    2.739762
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.635962  see above
  kinetic energy EKIN   =        10.367821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268142 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3373: real time      0.3717
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.41 KBytes
  max/ min on nodes  :       7020.17       4320.30

    ORTHCH:  cpu time      0.3437: real time      0.3456
     LOOP+:  cpu time     11.0131: real time     11.1332


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9019: real time      3.9290
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0383: real time      4.0663

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3985410E-01  (-0.2518387E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0918522 magnetization 

  free energy =  -0.179967580283E+04  energy without entropy=  -0.179967363186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4093: real time      0.4115
  RMM-DIIS:  cpu time      1.1955: real time      1.2039
    ORTHCH:  cpu time      0.1403: real time      0.1414
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8750: real time      1.8876

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1358142E-02  (-0.1620852E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0910145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108

  free energy =  -0.179967716097E+04  energy without entropy=  -0.179967544197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      2.2078: real time      2.7834
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8258: real time      3.4052

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3537292E-03  (-0.3712247E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0913628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.179967751470E+04  energy without entropy=  -0.179967558592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0929
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3469: real time      0.3490
  RMM-DIIS:  cpu time      0.9942: real time      1.0018
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5561: real time      1.5969

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.6979688E-05  (-0.4602393E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0913628 magnetization 

  free energy =  -0.179967752168E+04  energy without entropy=  -0.179967560785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6807: real time      0.6846
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.67752168 eV

  energy  without entropy=    -1799.67560785  energy(sigma->0) =    -1799.67656476
 
 d Force = 0.4139080E-01[-0.654E-02, 0.893E-01]  d Energy = 0.4155941E-01-0.169E-03
 d Force =-0.5416763E+00[-0.733E+00,-0.350E+00]  d Ewald  =-0.5416067E+00-0.696E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.706293    1.036797
  FORCE total and by dimension   17.957858    2.958747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.677522  see above
  kinetic energy EKIN   =        10.409308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268213 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.3800: real time      0.3962
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135926.64 KBytes
  max/ min on nodes  :       7018.40       4318.70

    ORTHCH:  cpu time      0.3527: real time      0.3545
     LOOP+:  cpu time     12.0621: real time     12.7509


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.9853: real time      4.0185
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1178: real time      4.1519

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4448249E-01  (-0.2005484E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0898896 magnetization 

  free energy =  -0.179972199719E+04  energy without entropy=  -0.179972027237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.2040: real time      1.2136
    ORTHCH:  cpu time      0.1675: real time      0.1682
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8525: real time      1.8658

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1237519E-02  (-0.1485164E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0912919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035

  free energy =  -0.179972323471E+04  energy without entropy=  -0.179972105309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3647: real time      0.3668
  RMM-DIIS:  cpu time      1.4107: real time      1.4210
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0455: real time      2.0593

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3296646E-03  (-0.3496834E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0909077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530  0.6530

  free energy =  -0.179972356438E+04  energy without entropy=  -0.179972160443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0927
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3464: real time      0.3485
  RMM-DIIS:  cpu time      0.9610: real time      0.9679
    ORTHCH:  cpu time      0.1413: real time      0.1421
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5228: real time      1.5639

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.6420167E-05  (-0.3942385E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0909077 magnetization 

  free energy =  -0.179972357080E+04  energy without entropy=  -0.179972159465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6818
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72357080 eV

  energy  without entropy=    -1799.72159465  energy(sigma->0) =    -1799.72258273
 
 d Force = 0.4587652E-01[-0.177E-02, 0.935E-01]  d Energy = 0.4604912E-01-0.173E-03
 d Force =-0.4607251E+00[-0.653E+00,-0.268E+00]  d Ewald  =-0.4606631E+00-0.620E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.944491    1.039085
  FORCE total and by dimension   17.997488    3.237580
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.723571  see above
  kinetic energy EKIN   =        10.455310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268261 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.3436: real time      0.3575
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135923.12 KBytes
  max/ min on nodes  :       7019.06       4318.87

    ORTHCH:  cpu time      0.3370: real time      0.3388
     LOOP+:  cpu time     11.2471: real time     11.3752


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8110: real time      3.8350
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9405: real time      3.9655

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5060867E-01  (-0.2472667E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0908442 magnetization 

  free energy =  -0.179977417305E+04  energy without entropy=  -0.179977207413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3500: real time      0.3520
  RMM-DIIS:  cpu time      1.1902: real time      1.2001
    ORTHCH:  cpu time      0.1603: real time      0.1609
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8325: real time      1.8459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1346470E-02  (-0.1606175E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0898751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072

  free energy =  -0.179977551952E+04  energy without entropy=  -0.179977388957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.4092: real time      1.4193
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0298: real time      2.0435

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3363106E-03  (-0.3549304E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0901957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  0.6987  0.6987

  free energy =  -0.179977585583E+04  energy without entropy=  -0.179977402134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.4209: real time      0.4232
  RMM-DIIS:  cpu time      1.0290: real time      1.0388
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6628: real time      1.6761

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.6896240E-05  (-0.4479758E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0901957 magnetization 

  free energy =  -0.179977586273E+04  energy without entropy=  -0.179977403163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6973: real time      0.7043
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.77586273 eV

  energy  without entropy=    -1799.77403163  energy(sigma->0) =    -1799.77494718
 
 d Force = 0.5210391E-01[ 0.491E-02, 0.993E-01]  d Energy = 0.5229193E-01-0.188E-03
 d Force =-0.3828139E+00[-0.577E+00,-0.189E+00]  d Ewald  =-0.3827655E+00-0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.133861    1.041163
  FORCE total and by dimension   18.033469    3.456951
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.775863  see above
  kinetic energy EKIN   =        10.507541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268322 eV

  maximum distance moved by ions :      0.84E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   267.207
 mean temperature <T/S>/<1/S>  :   267.207

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.3403: real time      0.4342
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135935.32 KBytes
  max/ min on nodes  :       7020.63       4318.34

    ORTHCH:  cpu time      0.3402: real time      0.3422
     LOOP+:  cpu time     11.1968: real time     11.3717


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.7994: real time      3.8235
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9295: real time      3.9545

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5858918E-01  (-0.2320148E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0890668 magnetization 

  free energy =  -0.179983444501E+04  energy without entropy=  -0.179983276663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1097: real time      0.1103
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3453: real time      0.3473
  RMM-DIIS:  cpu time      1.1947: real time      1.2045
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8580: real time      1.8714

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1400021E-02  (-0.1668774E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0905991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  0.7121

  free energy =  -0.179983584504E+04  energy without entropy=  -0.179983368154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.4572: real time      1.4675
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0771: real time      2.0911

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3682440E-03  (-0.3844971E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0902002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.179983621328E+04  energy without entropy=  -0.179983428544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      0.9854: real time      0.9924
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5467: real time      1.5570

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1241255E-04  (-0.4469589E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0902002 magnetization 

  free energy =  -0.179983622569E+04  energy without entropy=  -0.179983428326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0418: real time      0.0441
    FORNL :  cpu time      0.7325: real time      0.7396
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83622569 eV

  energy  without entropy=    -1799.83428326  energy(sigma->0) =    -1799.83525448
 
 d Force = 0.6019486E-01[ 0.134E-01, 0.107E+00]  d Energy = 0.6036296E-01-0.168E-03
 d Force =-0.3079626E+00[-0.503E+00,-0.113E+00]  d Ewald  =-0.3079188E+00-0.438E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.255038    1.042001
  FORCE total and by dimension   18.047989    3.603036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.836226  see above
  kinetic energy EKIN   =        10.567826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268399 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3401: real time      0.3574
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.36 KBytes
  max/ min on nodes  :       7022.88       4317.34

    ORTHCH:  cpu time      0.3396: real time      0.3414
     LOOP+:  cpu time     11.1813: real time     11.2787


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9583: real time      3.9827
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0870: real time      4.1123

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6801684E-01  (-0.2374479E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0906572 magnetization 

  free energy =  -0.179990423012E+04  energy without entropy=  -0.179990207559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3491: real time      0.3524
  RMM-DIIS:  cpu time      1.1923: real time      1.2026
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338378E-02  (-0.1645309E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0895488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.179990556849E+04  energy without entropy=  -0.179990394619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.4269: real time      1.4371
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0472: real time      2.0610

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3744064E-03  (-0.3918147E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0898636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082  0.7082

  free energy =  -0.179990594290E+04  energy without entropy=  -0.179990409152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3419: real time      0.3440
  RMM-DIIS:  cpu time      0.9808: real time      0.9972
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5340: real time      1.5536

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.5358728E-05  (-0.4483501E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0898636 magnetization 

  free energy =  -0.179990594826E+04  energy without entropy=  -0.179990410573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6814: real time      0.6858
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90594826 eV

  energy  without entropy=    -1799.90410573  energy(sigma->0) =    -1799.90502700
 
 d Force = 0.6956499E-01[ 0.229E-01, 0.116E+00]  d Energy = 0.6972257E-01-0.158E-03
 d Force =-0.2373033E+00[-0.435E+00,-0.398E-01]  d Ewald  =-0.2372655E+00-0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.294152    1.040965
  FORCE total and by dimension   18.030039    3.658771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.905948  see above
  kinetic energy EKIN   =        10.637424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268525 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3496: real time      0.3628
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.62 KBytes
  max/ min on nodes  :       7024.38       4316.56

    ORTHCH:  cpu time      0.3395: real time      0.3413
     LOOP+:  cpu time     11.2049: real time     11.3047


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8372: real time      3.8615
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9671: real time      3.9924

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7785340E-01  (-0.2406898E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0890642 magnetization 

  free energy =  -0.179998379630E+04  energy without entropy=  -0.179998204361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.4235: real time      0.4260
  RMM-DIIS:  cpu time      1.1990: real time      1.2288
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.1101: real time      0.1105
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9713: real time      2.0053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1296886E-02  (-0.1543550E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0906475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  0.7313

  free energy =  -0.179998509318E+04  energy without entropy=  -0.179998284453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0666
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.4240: real time      1.4349
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0522: real time      2.0668

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3366991E-03  (-0.3518634E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0902612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360  0.6360

  free energy =  -0.179998542988E+04  energy without entropy=  -0.179998343209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      1.0021: real time      1.0153
    ORTHCH:  cpu time      0.1307: real time      0.1313
       DOS:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      1.5651: real time      1.5817

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1259585E-04  (-0.4144779E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0902612 magnetization 

  free energy =  -0.179998544248E+04  energy without entropy=  -0.179998342794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6810: real time      0.6850
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98544248 eV

  energy  without entropy=    -1799.98342794  energy(sigma->0) =    -1799.98443521
 
 d Force = 0.7936114E-01[ 0.327E-01, 0.126E+00]  d Energy = 0.7949422E-01-0.133E-03
 d Force =-0.1732807E+00[-0.374E+00, 0.273E-01]  d Ewald  =-0.1732397E+00-0.409E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0849


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.241555    1.037403
  FORCE total and by dimension   17.968344    3.619878
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.985442  see above
  kinetic energy EKIN   =        10.716734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.268709 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.3357: real time      0.3708
    FEWALD:  cpu time      0.0076: real time      0.0078

 real space projection operators:
  total allocation   :     135942.99 KBytes
  max/ min on nodes  :       7024.21       4316.54

    ORTHCH:  cpu time      0.3342: real time      0.3360
     LOOP+:  cpu time     11.2600: real time     11.4042


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.8703: real time      3.8944
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9998: real time      4.0247

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8676236E-01  (-0.1924180E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0905049 magnetization 

  free energy =  -0.180007219225E+04  energy without entropy=  -0.180006995210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.1930: real time      1.2016
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8124: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1286054E-02  (-0.1493082E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0898323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.180007347830E+04  energy without entropy=  -0.180007170373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4052: real time      0.4099
  RMM-DIIS:  cpu time      1.4347: real time      1.4467
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1102: real time      2.1285

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3332222E-03  (-0.3558160E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0902633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351  0.6351

  free energy =  -0.180007381152E+04  energy without entropy=  -0.180007182050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.0185: real time      1.0260
    ORTHCH:  cpu time      0.1488: real time      0.1494
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5898: real time      1.6006

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.9254669E-05  (-0.4108020E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0902633 magnetization 

  free energy =  -0.180007382078E+04  energy without entropy=  -0.180007183495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6817: real time      0.6857
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07382078 eV

  energy  without entropy=    -1800.07183495  energy(sigma->0) =    -1800.07282786
 
 d Force = 0.8816269E-01[ 0.409E-01, 0.135E+00]  d Energy = 0.8837830E-01-0.216E-03
 d Force =-0.1190783E+00[-0.324E+00, 0.855E-01]  d Ewald  =-0.1190355E+00-0.429E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0854


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.093915    1.031076
  FORCE total and by dimension   17.858762    3.481091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.073821  see above
  kinetic energy EKIN   =        10.804759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.269062 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3377: real time      0.3735
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135926.57 KBytes
  max/ min on nodes  :       7025.41       4314.23

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2215: real time     11.3471


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7712: real time      3.7953
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9012: real time      3.9262

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9292003E-01  (-0.2568891E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0894460 magnetization 

  free energy =  -0.180016673155E+04  energy without entropy=  -0.180016475112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3522
  RMM-DIIS:  cpu time      1.1966: real time      1.2051
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8179: real time      1.8317

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1347067E-02  (-0.1642040E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0913278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193

  free energy =  -0.180016807861E+04  energy without entropy=  -0.180016557130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3512: real time      0.3533
  RMM-DIIS:  cpu time      1.4032: real time      1.4135
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0227: real time      2.0387

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3419969E-03  (-0.3609445E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0909904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6553
  0.6553  0.6553

  free energy =  -0.180016842061E+04  energy without entropy=  -0.180016621510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.0125: real time      1.0198
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5738: real time      1.5845

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.8748779E-05  (-0.4464701E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0909904 magnetization 

  free energy =  -0.180016842936E+04  energy without entropy=  -0.180016618515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6807: real time      0.6849
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16842936 eV

  energy  without entropy=    -1800.16618515  energy(sigma->0) =    -1800.16730726
 
 d Force = 0.9444607E-01[ 0.464E-01, 0.142E+00]  d Energy = 0.9460858E-01-0.163E-03
 d Force =-0.7847397E-01[-0.288E+00, 0.131E+00]  d Ewald  =-0.7843889E-01-0.351E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.855399    1.022143
  FORCE total and by dimension   17.704042    3.248266
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.168429  see above
  kinetic energy EKIN   =        10.898981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.269448 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3458: real time      0.3600
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135931.51 KBytes
  max/ min on nodes  :       7026.47       4310.50

    ORTHCH:  cpu time      0.3361: real time      0.3379
     LOOP+:  cpu time     11.0317: real time     11.1247


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      4.1453: real time      4.1917
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.2736: real time      4.3209

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9535805E-01  (-0.2199045E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0913781 magnetization 

  free energy =  -0.180026377866E+04  energy without entropy=  -0.180026117190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3523: real time      0.3544
  RMM-DIIS:  cpu time      1.1938: real time      1.2019
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8162: real time      1.8284

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1373166E-02  (-0.1713104E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0907607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331

  free energy =  -0.180026515182E+04  energy without entropy=  -0.180026317061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.4248: real time      1.4368
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0452: real time      2.0610

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4014347E-03  (-0.4207696E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0915695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.180026555326E+04  energy without entropy=  -0.180026324685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1060: real time      0.1066
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3464: real time      0.3487
  RMM-DIIS:  cpu time      0.9897: real time      0.9970
    ORTHCH:  cpu time      0.1394: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5942: real time      1.6049

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.7805582E-05  (-0.4509887E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0915695 magnetization 

  free energy =  -0.180026556106E+04  energy without entropy=  -0.180026330391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7280: real time      0.7322
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26556106 eV

  energy  without entropy=    -1800.26330391  energy(sigma->0) =    -1800.26443249
 
 d Force = 0.9698536E-01[ 0.478E-01, 0.146E+00]  d Energy = 0.9713170E-01-0.146E-03
 d Force =-0.5454242E-01[-0.270E+00, 0.161E+00]  d Ewald  =-0.5450249E-01-0.399E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0908


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.540310    1.011590
  FORCE total and by dimension   17.521244    2.935194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.265561  see above
  kinetic energy EKIN   =        10.995690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.269871 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3360: real time      0.3786
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135942.12 KBytes
  max/ min on nodes  :       7026.12       4313.59

    ORTHCH:  cpu time      0.3384: real time      0.3403
     LOOP+:  cpu time     11.4841: real time     11.6378


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8742: real time      3.8999
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0064: real time      4.0331

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9306793E-01  (-0.2881664E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0908196 magnetization 

  free energy =  -0.180035862118E+04  energy without entropy=  -0.180035634127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0623
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.2385: real time      1.2468
    ORTHCH:  cpu time      0.1506: real time      0.1513
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.8729: real time      1.8876

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1508167E-02  (-0.1834492E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0931713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  0.7278

  free energy =  -0.180036012935E+04  energy without entropy=  -0.180035714080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0699
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      2.0361: real time      2.0434
  RMM-DIIS:  cpu time      1.4174: real time      1.4276
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.7348: real time      3.7539

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3964497E-03  (-0.4158174E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0925379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006  0.6006

  free energy =  -0.180036052580E+04  energy without entropy=  -0.180035799123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3474: real time      0.3495
  RMM-DIIS:  cpu time      1.0188: real time      1.0263
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5780: real time      1.5888

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.1629683E-04  (-0.5014170E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0925379 magnetization 

  free energy =  -0.180036054210E+04  energy without entropy=  -0.180035791864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36054210 eV

  energy  without entropy=    -1800.35791864  energy(sigma->0) =    -1800.35923037
 
 d Force = 0.9481532E-01[ 0.443E-01, 0.145E+00]  d Energy = 0.9498103E-01-0.166E-03
 d Force =-0.4930040E-01[-0.271E+00, 0.172E+00]  d Ewald  =-0.4927267E-01-0.277E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.164021    1.000197
  FORCE total and by dimension   17.323925    2.553505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.360542  see above
  kinetic energy EKIN   =        11.090200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.270342 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3349: real time      0.3805
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135944.79 KBytes
  max/ min on nodes  :       7026.28       4312.95

    ORTHCH:  cpu time      0.3378: real time      0.3396
     LOOP+:  cpu time     12.8962: real time     13.0256


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.8004: real time      3.8250
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9288: real time      3.9543

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8597949E-01  (-0.3010138E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0936182 magnetization 

  free energy =  -0.180044650529E+04  energy without entropy=  -0.180044340865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.1903: real time      1.1985
    ORTHCH:  cpu time      0.1571: real time      0.1578
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8310: real time      1.8430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1487311E-02  (-0.1816221E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0927261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279

  free energy =  -0.180044799260E+04  energy without entropy=  -0.180044564533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.4039: real time      0.4084
  RMM-DIIS:  cpu time      1.4293: real time      1.4395
    ORTHCH:  cpu time      0.1426: real time      0.1432
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1307: real time      2.1468

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3785822E-03  (-0.4014436E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0937961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245  0.6245

  free energy =  -0.180044837118E+04  energy without entropy=  -0.180044557918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3449: real time      0.3470
  RMM-DIIS:  cpu time      1.0062: real time      1.0199
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5620: real time      1.5790

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1577688E-04  (-0.4986980E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0937961 magnetization 

  free energy =  -0.180044838696E+04  energy without entropy=  -0.180044569860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6822: real time      0.6863
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44838696 eV

  energy  without entropy=    -1800.44569860  energy(sigma->0) =    -1800.44704278
 
 d Force = 0.8766851E-01[ 0.360E-01, 0.139E+00]  d Energy = 0.8784486E-01-0.176E-03
 d Force =-0.6323913E-01[-0.291E+00, 0.164E+00]  d Ewald  =-0.6322046E-01-0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.824467    0.989158
  FORCE total and by dimension   17.132720    2.207988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.448387  see above
  kinetic energy EKIN   =        11.177574
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.270813 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3382: real time      0.3740
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135942.07 KBytes
  max/ min on nodes  :       7025.23       4313.16

    ORTHCH:  cpu time      0.3407: real time      0.3427
     LOOP+:  cpu time     11.1674: real time     11.2937


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8680: real time      3.8929
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9974: real time      4.0231

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7373312E-01  (-0.2624758E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0935386 magnetization 

  free energy =  -0.180052210430E+04  energy without entropy=  -0.180051929275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0744
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3905: real time      0.3928
  RMM-DIIS:  cpu time      1.1955: real time      1.2040
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8694: real time      1.8833

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1651667E-02  (-0.2010588E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0960034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078

  free energy =  -0.180052375596E+04  energy without entropy=  -0.180052017180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      1.4054: real time      1.4155
    ORTHCH:  cpu time      0.2139: real time      0.2464
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1036: real time      2.1493

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4537396E-03  (-0.4830417E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0950704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.5759  0.5759

  free energy =  -0.180052420970E+04  energy without entropy=  -0.180052121483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3579: real time      0.3603
  RMM-DIIS:  cpu time      1.0417: real time      1.0536
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6141: real time      1.6296

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.1621821E-04  (-0.5405354E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0950704 magnetization 

  free energy =  -0.180052422592E+04  energy without entropy=  -0.180052106704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6837: real time      0.6879
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0638: real time      0.0639
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52422592 eV

  energy  without entropy=    -1800.52106704  energy(sigma->0) =    -1800.52264648
 
 d Force = 0.7568048E-01[ 0.227E-01, 0.129E+00]  d Energy = 0.7583896E-01-0.158E-03
 d Force =-0.9528912E-01[-0.328E+00, 0.138E+00]  d Ewald  =-0.9528508E-01-0.404E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0887: 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     2.673484    0.979318
  FORCE total and by dimension   16.962287    2.225703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.524226  see above
  kinetic energy EKIN   =        11.252996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271230 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3542: real time      0.3896
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.46 KBytes
  max/ min on nodes  :       7028.73       4315.15

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.3395: real time     11.4985


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8646: real time      3.8908
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9943: real time      4.0216

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5752672E-01  (-0.3277844E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0967239 magnetization 

  free energy =  -0.180058173642E+04  energy without entropy=  -0.180057805734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3486: real time      0.3510
  RMM-DIIS:  cpu time      1.1945: real time      1.2042
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1709774E-02  (-0.2058842E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0957732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7128
  0.7128

  free energy =  -0.180058344620E+04  energy without entropy=  -0.180058056381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3479: real time      0.3503
  RMM-DIIS:  cpu time      1.4066: real time      1.4186
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0246: real time      2.0425

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4427486E-03  (-0.4699003E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0970530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  0.5930  0.5930

  free energy =  -0.180058388894E+04  energy without entropy=  -0.180058043961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3484: real time      0.3508
  RMM-DIIS:  cpu time      1.0202: real time      1.0289
    ORTHCH:  cpu time      0.1371: real time      0.1379
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5799: real time      1.5923

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1646535E-04  (-0.5414337E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0970530 magnetization 

  free energy =  -0.180058390541E+04  energy without entropy=  -0.180058064259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6818: real time      0.6866
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0591: real time      0.0592
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58390541 eV

  energy  without entropy=    -1800.58064259  energy(sigma->0) =    -1800.58227400
 
 d Force = 0.5950573E-01[ 0.567E-02, 0.113E+00]  d Energy = 0.5967949E-01-0.174E-03
 d Force =-0.1420635E+00[-0.380E+00, 0.958E-01]  d Ewald  =-0.1420777E+00 0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.546972    0.971535
  FORCE total and by dimension   16.827486    2.214582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.583905  see above
  kinetic energy EKIN   =        11.312306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271599 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   283.202
 mean temperature <T/S>/<1/S>  :   283.202

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3494: real time      0.3685
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.55 KBytes
  max/ min on nodes  :       7029.48       4313.73

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.1466: real time     11.2514


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.0467: real time      4.0771
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1780: real time      4.2095

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3834007E-01  (-0.3717143E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0972413 magnetization 

  free energy =  -0.180062222902E+04  energy without entropy=  -0.180061874813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3453: real time      0.3477
  RMM-DIIS:  cpu time      1.1971: real time      1.2052
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1802125E-02  (-0.2160631E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0997099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030

  free energy =  -0.180062403114E+04  energy without entropy=  -0.180061974001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.3761: real time      1.3861
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9925: real time      2.0071

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4134835E-03  (-0.4428304E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0984888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  0.5544  0.5544

  free energy =  -0.180062444462E+04  energy without entropy=  -0.180062087835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.0599: real time      1.0676
    ORTHCH:  cpu time      0.1391: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6319

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.2684490E-04  (-0.6300661E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0984888 magnetization 

  free energy =  -0.180062447147E+04  energy without entropy=  -0.180062065062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0565
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6739: real time      0.6780
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62447147 eV

  energy  without entropy=    -1800.62065062  energy(sigma->0) =    -1800.62256104
 
 d Force = 0.4043471E-01[-0.139E-01, 0.948E-01]  d Energy = 0.4056606E-01-0.131E-03
 d Force =-0.1998471E+00[-0.441E+00, 0.418E-01]  d Ewald  =-0.1998852E+00 0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.530755    0.966344
  FORCE total and by dimension   16.737577    2.175202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.624471  see above
  kinetic energy EKIN   =        11.352621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271851 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3395: real time      0.3597
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.95 KBytes
  max/ min on nodes  :       7029.86       4314.02

    ORTHCH:  cpu time      0.3957: real time      0.3979
     LOOP+:  cpu time     11.4023: real time     11.5058


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8786: real time      3.9031
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0075: real time      4.0328

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1727906E-01  (-0.3359947E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1008410 magnetization 

  free energy =  -0.180064172369E+04  energy without entropy=  -0.180063735307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3499: real time      0.3529
  RMM-DIIS:  cpu time      1.1917: real time      1.2021
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8263

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1924795E-02  (-0.2336367E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0996975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045

  free energy =  -0.180064364848E+04  energy without entropy=  -0.180064012343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0832
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3428: real time      0.3449
  RMM-DIIS:  cpu time      1.4757: real time      1.4856
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0901: real time      2.1234

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5277058E-03  (-0.5614661E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1013679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5676
  0.5676  0.5676

  free energy =  -0.180064417619E+04  energy without entropy=  -0.180063992317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3526
  RMM-DIIS:  cpu time      1.0437: real time      1.0521
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6060: real time      1.6181

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2009922E-04  (-0.6156371E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1013679 magnetization 

  free energy =  -0.180064419629E+04  energy without entropy=  -0.180064024825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6810: real time      0.6851
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.64419629 eV

  energy  without entropy=    -1800.64024825  energy(sigma->0) =    -1800.64222227
 
 d Force = 0.1960676E-01[-0.350E-01, 0.742E-01]  d Energy = 0.1972482E-01-0.118E-03
 d Force =-0.2632160E+00[-0.507E+00,-0.191E-01]  d Ewald  =-0.2632642E+00 0.482E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.498391    0.964067
  FORCE total and by dimension   16.698132    2.304031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.644196  see above
  kinetic energy EKIN   =        11.372192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272004 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3452: real time      0.3600
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135933.55 KBytes
  max/ min on nodes  :       7031.67       4314.15

    ORTHCH:  cpu time      0.3385: real time      0.3403
     LOOP+:  cpu time     11.2331: real time     11.3590


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7933: real time      3.8183
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9225: real time      3.9485

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3838974E-02  (-0.3838732E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1019311 magnetization 

  free energy =  -0.180064033722E+04  energy without entropy=  -0.180063609688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3500
  RMM-DIIS:  cpu time      1.1913: real time      1.2020
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8240

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1937988E-02  (-0.2381274E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1042165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165

  free energy =  -0.180064227520E+04  energy without entropy=  -0.180063721396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3446: real time      0.3468
  RMM-DIIS:  cpu time      1.4168: real time      1.4373
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0304: real time      2.0544

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5048584E-03  (-0.5345488E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1026399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  0.5376  0.5376

  free energy =  -0.180064278006E+04  energy without entropy=  -0.180063859130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.0817: real time      1.0920
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6529

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.1951950E-04  (-0.6374220E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1026399 magnetization 

  free energy =  -0.180064279958E+04  energy without entropy=  -0.180063822704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0543
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6832
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.64279958 eV

  energy  without entropy=    -1800.63822704  energy(sigma->0) =    -1800.64051331
 
 d Force =-0.1513234E-02[-0.559E-01, 0.529E-01]  d Energy =-0.1396707E-02-0.117E-03
 d Force =-0.3270316E+00[-0.572E+00,-0.817E-01]  d Ewald  =-0.3270950E+00 0.634E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.588266    0.964364
  FORCE total and by dimension   16.703267    2.454768
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.642800  see above
  kinetic energy EKIN   =        11.370720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272080 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3853: real time      0.3987
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135937.19 KBytes
  max/ min on nodes  :       7030.66       4314.31

    ORTHCH:  cpu time      0.3965: real time      0.3986
     LOOP+:  cpu time     11.2278: real time     11.3373


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.7630: real time      3.7872
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8935: real time      3.9186

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2383503E-01  (-0.3708010E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1059690 magnetization 

  free energy =  -0.180061894504E+04  energy without entropy=  -0.180061381200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.1938: real time      1.2020
    ORTHCH:  cpu time      0.1352: real time      0.1358
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8166: real time      1.8285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1885795E-02  (-0.2356610E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1044701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223

  free energy =  -0.180062083083E+04  energy without entropy=  -0.180061655780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3528: real time      0.3550
  RMM-DIIS:  cpu time      1.4702: real time      1.4803
    ORTHCH:  cpu time      0.1597: real time      0.1625
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1128: real time      2.1286

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5001515E-03  (-0.5340846E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1064012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5471
  0.5471  0.5471

  free energy =  -0.180062133098E+04  energy without entropy=  -0.180061615460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0873
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      1.0432: real time      1.0510
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6436

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.2058345E-04  (-0.6455674E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1064012 magnetization 

  free energy =  -0.180062135157E+04  energy without entropy=  -0.180061663062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0573
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6817: real time      0.6857
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62135157 eV

  energy  without entropy=    -1800.61663062  energy(sigma->0) =    -1800.61899110
 
 d Force =-0.2153359E-01[-0.754E-01, 0.323E-01]  d Energy =-0.2144802E-01-0.856E-04
 d Force =-0.3855834E+00[-0.631E+00,-0.140E+00]  d Ewald  =-0.3856558E+00 0.724E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.714264    0.967238
  FORCE total and by dimension   16.753058    2.586728
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.621352  see above
  kinetic energy EKIN   =        11.349298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272053 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.3616: real time      0.3750
    FEWALD:  cpu time      0.0213: real time      0.0214

 real space projection operators:
  total allocation   :     135938.25 KBytes
  max/ min on nodes  :       7028.92       4314.17

    ORTHCH:  cpu time      0.4001: real time      0.4025
     LOOP+:  cpu time     11.2438: real time     11.3552


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.8936: real time      3.9186
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0229: real time      4.0501

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4153450E-01  (-0.3581799E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1072864 magnetization 

  free energy =  -0.180057979648E+04  energy without entropy=  -0.180057474927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1959: real time      1.2043
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8149: real time      1.8270

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771422E-02  (-0.2332063E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1094158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.7303

  free energy =  -0.180058156791E+04  energy without entropy=  -0.180057566987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3503
  RMM-DIIS:  cpu time      1.3866: real time      1.3964
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0050: real time      2.0186

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4745803E-03  (-0.5096444E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1072678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5304
  0.5304  0.5304

  free energy =  -0.180058204249E+04  energy without entropy=  -0.180057719144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3450: real time      0.3471
  RMM-DIIS:  cpu time      1.0635: real time      1.0714
    ORTHCH:  cpu time      0.1348: real time      0.1354
       DOS:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6305

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1319210E-04  (-0.6402129E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1072678 magnetization 

  free energy =  -0.180058205568E+04  energy without entropy=  -0.180057666844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6798: real time      0.6840
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58205568 eV

  energy  without entropy=    -1800.57666844  energy(sigma->0) =    -1800.57936206
 
 d Force =-0.3938037E-01[-0.925E-01, 0.137E-01]  d Energy =-0.3929589E-01-0.845E-04
 d Force =-0.4348016E+00[-0.679E+00,-0.190E+00]  d Ewald  =-0.4348869E+00 0.853E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.813038    0.972069
  FORCE total and by dimension   16.836729    2.692169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.582056  see above
  kinetic energy EKIN   =        11.310084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271972 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3486: real time      0.3630
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135929.06 KBytes
  max/ min on nodes  :       7028.02       4314.62

    ORTHCH:  cpu time      0.3412: real time      0.3432
     LOOP+:  cpu time     11.1827: real time     11.2868


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8118: real time      3.8358
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9413: real time      3.9662

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5645887E-01  (-0.3136393E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1111841 magnetization 

  free energy =  -0.180052558362E+04  energy without entropy=  -0.180051958938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.2290: real time      1.2377
    ORTHCH:  cpu time      0.1416: real time      0.1423
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8536: real time      1.8659

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1812565E-02  (-0.2392851E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1093562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320

  free energy =  -0.180052739618E+04  energy without entropy=  -0.180052235687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1129: real time      0.1135
    SETDIJ:  cpu time      0.0184: real time      0.0184
    EDDIAG:  cpu time      0.3538: real time      0.3560
  RMM-DIIS:  cpu time      1.4444: real time      1.4547
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1287: real time      2.1427

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5233468E-03  (-0.5620392E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1117986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5223
  0.5223  0.5223

  free energy =  -0.180052791953E+04  energy without entropy=  -0.180052175124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.0405: real time      1.0544
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6024: real time      1.6196

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1266091E-04  (-0.6373127E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1117986 magnetization 

  free energy =  -0.180052793219E+04  energy without entropy=  -0.180052239488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0546
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6821: real time      0.6861
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52793219 eV

  energy  without entropy=    -1800.52239488  energy(sigma->0) =    -1800.52516353
 
 d Force =-0.5418527E-01[-0.106E+00,-0.204E-02]  d Energy =-0.5412349E-01-0.618E-04
 d Force =-0.4704455E+00[-0.713E+00,-0.228E+00]  d Ewald  =-0.4705385E+00 0.930E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.884716    0.978373
  FORCE total and by dimension   16.945923    2.771394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.527932  see above
  kinetic energy EKIN   =        11.256104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271828 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3496: real time      0.3616
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.31 KBytes
  max/ min on nodes  :       7029.77       4314.39

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2591: real time     11.3954


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8516: real time      3.8762
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9851: real time      4.0106

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6751806E-01  (-0.3132320E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1125142 magnetization 

  free energy =  -0.180046040147E+04  energy without entropy=  -0.180045453524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0965: real time      0.0970
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1975: real time      1.2057
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8517: real time      1.8635

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757576E-02  (-0.2443196E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1144504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7413
  0.7413

  free energy =  -0.180046215904E+04  energy without entropy=  -0.180045542651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.4002: real time      1.4138
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0228: real time      2.0400

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5232915E-03  (-0.5639717E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1119285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5209
  0.5209  0.5209

  free energy =  -0.180046268233E+04  energy without entropy=  -0.180045710557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3535: real time      0.3556
  RMM-DIIS:  cpu time      1.0718: real time      1.0797
    ORTHCH:  cpu time      0.1383: real time      0.1435
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6366: real time      1.6524

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) :-0.7981289E-05  (-0.6805643E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1119285 magnetization 

  free energy =  -0.180046269031E+04  energy without entropy=  -0.180045644356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0715: real time      0.0719
    FORLOC:  cpu time      0.0588: real time      0.0589
    FORNL :  cpu time      0.6933: real time      0.6973
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46269031 eV

  energy  without entropy=    -1800.45644356  energy(sigma->0) =    -1800.45956694
 
 d Force =-0.6530366E-01[-0.116E+00,-0.143E-01]  d Energy =-0.6524187E-01-0.618E-04
 d Force =-0.4906972E+00[-0.731E+00,-0.250E+00]  d Ewald  =-0.4907943E+00 0.971E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.924421    0.985572
  FORCE total and by dimension   17.070600    2.819629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.462690  see above
  kinetic energy EKIN   =        11.191024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271666 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3483: real time      0.3606
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135938.76 KBytes
  max/ min on nodes  :       7028.50       4314.10

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.2802: real time     11.3776


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8264: real time      3.8515
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9557: real time      3.9818

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7466860E-01  (-0.4102003E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1163882 magnetization 

  free energy =  -0.180038801374E+04  energy without entropy=  -0.180038114134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.1987: real time      1.2072
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775458E-02  (-0.2465799E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1144144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  0.7564

  free energy =  -0.180038978919E+04  energy without entropy=  -0.180038381498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3513: real time      0.3534
  RMM-DIIS:  cpu time      1.3687: real time      1.3794
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9896: real time      2.0039

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4674517E-03  (-0.4981409E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1170326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5312
  0.5312  0.5312

  free energy =  -0.180039025665E+04  energy without entropy=  -0.180038306185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.0825: real time      1.0904
    ORTHCH:  cpu time      0.1360: real time      0.1410
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6416: real time      1.6573

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.1697785E-04  (-0.6952034E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1170326 magnetization 

  free energy =  -0.180039027362E+04  energy without entropy=  -0.180038385228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0671: real time      0.0674
    FORLOC:  cpu time      0.0464: real time      0.0465
    FORNL :  cpu time      0.6823: real time      0.6863
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39027362 eV

  energy  without entropy=    -1800.38385228  energy(sigma->0) =    -1800.38706295
 
 d Force =-0.7242104E-01[-0.122E+00,-0.225E-01]  d Energy =-0.7241669E-01-0.435E-05
 d Force =-0.4937380E+00[-0.732E+00,-0.256E+00]  d Ewald  =-0.4938378E+00 0.998E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0892


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.931855    0.993199
  FORCE total and by dimension   17.202707    2.835663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.390274  see above
  kinetic energy EKIN   =        11.118829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271444 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3359: real time      0.3715
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135932.75 KBytes
  max/ min on nodes  :       7026.11       4313.17

    ORTHCH:  cpu time      0.3398: real time      0.3416
     LOOP+:  cpu time     11.1318: real time     11.2582


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9276: real time      3.9522
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0565: real time      4.0819

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.7778548E-01  (-0.2959630E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1171688 magnetization 

  free energy =  -0.180031247117E+04  energy without entropy=  -0.180030565553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0882
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3447: real time      0.3468
  RMM-DIIS:  cpu time      1.1971: real time      1.2058
    ORTHCH:  cpu time      0.1417: real time      0.1423
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8423: real time      1.8546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724555E-02  (-0.2512268E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1191629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438

  free energy =  -0.180031419573E+04  energy without entropy=  -0.180030651085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.3724: real time      1.3820
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9950: real time      2.0082

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4931036E-03  (-0.5373018E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1164327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5130
  0.5130  0.5130

  free energy =  -0.180031468883E+04  energy without entropy=  -0.180030823770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3458: real time      0.3480
  RMM-DIIS:  cpu time      1.1114: real time      1.1198
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6696: real time      1.6814

 eigenvalue-minimisations  :  1342
 total energy-change (2. order) :-0.1317369E-04  (-0.7403436E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1164327 magnetization 

  free energy =  -0.180031470200E+04  energy without entropy=  -0.180030748384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6827
    FORCOR:  cpu time      0.1321: real time      0.1325
    FORHAR:  cpu time      0.0539: real time      0.0540
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31470200 eV

  energy  without entropy=    -1800.30748384  energy(sigma->0) =    -1800.31109292
 
 d Force =-0.7564295E-01[-0.125E+00,-0.267E-01]  d Energy =-0.7557162E-01-0.713E-04
 d Force =-0.4801309E+00[-0.716E+00,-0.245E+00]  d Ewald  =-0.4802273E+00 0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0891: 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     2.909389    1.000610
  FORCE total and by dimension   17.331068    2.822576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.314702  see above
  kinetic energy EKIN   =        11.043397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271305 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3335: real time      0.3830
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.95 KBytes
  max/ min on nodes  :       7023.45       4314.02

    ORTHCH:  cpu time      0.3370: real time      0.3389
     LOOP+:  cpu time     11.3116: real time     11.4455


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8409: real time      3.8661
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9679: real time      3.9940

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.7750127E-01  (-0.3949758E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1206672 magnetization 

  free energy =  -0.180023718756E+04  energy without entropy=  -0.180022925721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.2313: real time      1.2434
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8504: real time      1.8661

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803080E-02  (-0.2621398E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1186301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  0.7611

  free energy =  -0.180023899064E+04  energy without entropy=  -0.180023198521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.3840: real time      1.3940
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0058: real time      2.0194

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.5229720E-03  (-0.5577223E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1216949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5220
  0.5220  0.5220

  free energy =  -0.180023951361E+04  energy without entropy=  -0.180023115621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3514: real time      0.3626
  RMM-DIIS:  cpu time      1.0593: real time      1.0670
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6431

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) :-0.8258678E-05  (-0.7031146E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1216949 magnetization 

  free energy =  -0.180023952187E+04  energy without entropy=  -0.180023207920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6814: real time      0.6856
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23952187 eV

  energy  without entropy=    -1800.23207920  energy(sigma->0) =    -1800.23580054
 
 d Force =-0.7523687E-01[-0.123E+00,-0.272E-01]  d Energy =-0.7518013E-01-0.567E-04
 d Force =-0.4503895E+00[-0.684E+00,-0.217E+00]  d Ewald  =-0.4504829E+00 0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.988811    1.007369
  FORCE total and by dimension   17.448148    2.776273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.239522  see above
  kinetic energy EKIN   =        10.968343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271179 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.648
 mean temperature <T/S>/<1/S>  :   290.648

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3481: real time      0.3674
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.45 KBytes
  max/ min on nodes  :       7021.57       4314.26

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.1649: real time     11.3043


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8182: real time      3.8429
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.9493: real time      3.9749

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7397922E-01  (-0.3194602E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1211640 magnetization 

  free energy =  -0.180016553439E+04  energy without entropy=  -0.180015761033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0644
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3528: real time      0.3549
  RMM-DIIS:  cpu time      1.1974: real time      1.2055
    ORTHCH:  cpu time      0.1353: real time      0.1359
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8196: real time      1.8354

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1732245E-02  (-0.2587265E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1232159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573

  free energy =  -0.180016726664E+04  energy without entropy=  -0.180015846791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3530
  RMM-DIIS:  cpu time      1.3847: real time      1.3944
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0052: real time      2.0188

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4999825E-03  (-0.5415763E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1202651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5172
  0.5172  0.5172

  free energy =  -0.180016776662E+04  energy without entropy=  -0.180016027563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4092: real time      0.4116
  RMM-DIIS:  cpu time      1.1388: real time      1.1525
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.7599: real time      1.7772

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.6765236E-05  (-0.7101682E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1202651 magnetization 

  free energy =  -0.180016777339E+04  energy without entropy=  -0.180015940998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0585
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7746: real time      0.7790
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16777339 eV

  energy  without entropy=    -1800.15940998  energy(sigma->0) =    -1800.16359169
 
 d Force =-0.7182969E-01[-0.119E+00,-0.244E-01]  d Energy =-0.7174848E-01-0.812E-04
 d Force =-0.4071453E+00[-0.639E+00,-0.176E+00]  d Ewald  =-0.4072313E+00 0.860E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.140139    1.013153
  FORCE total and by dimension   17.548326    2.755585
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.167773  see above
  kinetic energy EKIN   =        10.896657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271116 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3313: real time      0.3804
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.77 KBytes
  max/ min on nodes  :       7021.88       4316.05

    ORTHCH:  cpu time      0.3381: real time      0.3400
     LOOP+:  cpu time     11.3307: real time     11.4670


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.7866: real time      3.8107
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9176: real time      3.9426

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6796215E-01  (-0.2882767E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1243921 magnetization 

  free energy =  -0.180009980447E+04  energy without entropy=  -0.180009069782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.1933: real time      1.2023
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8168: real time      1.8305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589565E-02  (-0.2464225E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1225523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  0.7603

  free energy =  -0.180010139404E+04  energy without entropy=  -0.180009308276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      1.4269: real time      1.4377
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0449: real time      2.0593

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.4543041E-03  (-0.5014366E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1253849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5276
  0.5276  0.5276

  free energy =  -0.180010184834E+04  energy without entropy=  -0.180009229387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0965
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3404: real time      0.3426
  RMM-DIIS:  cpu time      1.0731: real time      1.0808
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6607: real time      1.6718

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.3644789E-05  (-0.6518968E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1253849 magnetization 

  free energy =  -0.180010185199E+04  energy without entropy=  -0.180009319478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0583
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7268: real time      0.7321
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10185199 eV

  energy  without entropy=    -1800.09319478  energy(sigma->0) =    -1800.09752338
 
 d Force =-0.6601510E-01[-0.113E+00,-0.193E-01]  d Energy =-0.6592140E-01-0.937E-04
 d Force =-0.3523281E+00[-0.583E+00,-0.122E+00]  d Ewald  =-0.3524036E+00 0.755E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.268824    1.017878
  FORCE total and by dimension   17.630160    2.882006
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.101852  see above
  kinetic energy EKIN   =        10.830743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271109 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3469: real time      0.3601
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135944.33 KBytes
  max/ min on nodes  :       7021.08       4317.59

    ORTHCH:  cpu time      0.3370: real time      0.3388
     LOOP+:  cpu time     11.2156: real time     11.3280


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.9714: real time      4.0152
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1015: real time      4.1472

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.6038152E-01  (-0.3340644E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1241982 magnetization 

  free energy =  -0.180004146682E+04  energy without entropy=  -0.180003227675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.1928: real time      1.2010
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1578320E-02  (-0.2540366E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1265499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701

  free energy =  -0.180004304514E+04  energy without entropy=  -0.180003293310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      1.3518: real time      1.3614
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9724: real time      1.9857

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4455910E-03  (-0.4847653E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1231989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5141
  0.5141  0.5141

  free energy =  -0.180004349073E+04  energy without entropy=  -0.180003483855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.1218: real time      1.1297
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6844: real time      1.6960

 eigenvalue-minimisations  :  1363
 total energy-change (2. order) :-0.8373499E-05  (-0.7428794E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1231989 magnetization 

  free energy =  -0.180004349911E+04  energy without entropy=  -0.180003384661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6842
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04349911 eV

  energy  without entropy=    -1800.03384661  energy(sigma->0) =    -1800.03867286
 
 d Force =-0.5842822E-01[-0.105E+00,-0.120E-01]  d Energy =-0.5835288E-01-0.753E-04
 d Force =-0.2894050E+00[-0.519E+00,-0.597E-01]  d Ewald  =-0.2894655E+00 0.604E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.367690    1.021255
  FORCE total and by dimension   17.688660    2.981898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.043499  see above
  kinetic energy EKIN   =        10.772371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271128 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3301: real time      0.3788
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135937.90 KBytes
  max/ min on nodes  :       7020.70       4318.03

    ORTHCH:  cpu time      0.3369: real time      0.3389
     LOOP+:  cpu time     11.2700: real time     11.4300


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.7407: real time      3.7647
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0549: real time      0.0553
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8699: real time      3.8949

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.5206956E-01  (-0.2892790E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1268258 magnetization 

  free energy =  -0.179999142117E+04  energy without entropy=  -0.179998106293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0261: real time      0.0262
    EDDIAG:  cpu time      0.4347: real time      0.4386
  RMM-DIIS:  cpu time      1.1846: real time      1.1972
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0222: real time      0.0223
    CHARGE:  cpu time      0.0766: real time      0.0769
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9449: real time      1.9629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637960E-02  (-0.2646843E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1253362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  0.7708

  free energy =  -0.179999305913E+04  energy without entropy=  -0.179998339512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.3845: real time      1.3943
    ORTHCH:  cpu time      0.1397: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0053: real time      2.0192

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.5194169E-03  (-0.5662618E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1281415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5456
  0.5456  0.5456

  free energy =  -0.179999357855E+04  energy without entropy=  -0.179998273342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0913
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.9865: real time      0.9906
  RMM-DIIS:  cpu time      1.0930: real time      1.1023
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3234: real time      2.3379

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) :-0.2693712E-05  (-0.6846240E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1281415 magnetization 

  free energy =  -0.179999358124E+04  energy without entropy=  -0.179998367595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6853
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99358124 eV

  energy  without entropy=    -1799.98367595  energy(sigma->0) =    -1799.98862860
 
 d Force =-0.4999586E-01[-0.964E-01,-0.364E-02]  d Energy =-0.4991786E-01-0.780E-04
 d Force =-0.2205636E+00[-0.450E+00, 0.896E-02]  d Ewald  =-0.2206084E+00 0.448E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0964


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.440351    1.023288
  FORCE total and by dimension   17.723870    3.056489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.993581  see above
  kinetic energy EKIN   =        10.722386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271195 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3319: real time      0.3869
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135934.47 KBytes
  max/ min on nodes  :       7019.20       4317.20

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.8503: real time     12.0059


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.8765: real time      3.9020
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0038: real time      4.0302

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4356782E-01  (-0.3358444E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1260672 magnetization 

  free energy =  -0.179995001073E+04  energy without entropy=  -0.179993962349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.2631: real time      1.2786
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8828: real time      1.9027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683651E-02  (-0.2658904E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1291160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  0.7620

  free energy =  -0.179995169438E+04  energy without entropy=  -0.179994018503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3513
  RMM-DIIS:  cpu time      1.3752: real time      1.3851
    ORTHCH:  cpu time      0.1377: real time      0.1385
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9937: real time      2.0074

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5132583E-03  (-0.5494513E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1247186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.6005  0.3900

  free energy =  -0.179995220764E+04  energy without entropy=  -0.179994256196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0726
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.3929: real time      0.3952
  RMM-DIIS:  cpu time      1.1089: real time      1.1174
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7313: real time      1.7432

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) : 0.8386443E-05  (-0.7271385E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1247186 magnetization 

  free energy =  -0.179995219925E+04  energy without entropy=  -0.179994132259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6844
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95219925 eV

  energy  without entropy=    -1799.94132259  energy(sigma->0) =    -1799.94676092
 
 d Force =-0.4154296E-01[-0.881E-01, 0.496E-02]  d Energy =-0.4138199E-01-0.161E-03
 d Force =-0.1489058E+00[-0.379E+00, 0.809E-01]  d Ewald  =-0.1489358E+00 0.301E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0849


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.481986    1.024315
  FORCE total and by dimension   17.741648    3.103637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.952199  see above
  kinetic energy EKIN   =        10.680821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271379 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.3355: real time      0.3696
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.12 KBytes
  max/ min on nodes  :       7019.36       4317.05

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     11.3182: real time     11.4435


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8006: real time      3.8266
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9298: real time      3.9566

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3589101E-01  (-0.4186140E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1285353 magnetization 

  free energy =  -0.179991631662E+04  energy without entropy=  -0.179990480764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0619
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3459: real time      0.3483
  RMM-DIIS:  cpu time      1.1988: real time      1.2076
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8160: real time      1.8296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766313E-02  (-0.2679362E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1268333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  0.7666

  free energy =  -0.179991808293E+04  energy without entropy=  -0.179990732122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.3481: real time      1.3582
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9679: real time      1.9818

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.4680943E-03  (-0.5068129E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1299747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5219
  0.5219  0.5219

  free energy =  -0.179991855103E+04  energy without entropy=  -0.179990648033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0623
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3637: real time      0.3660
  RMM-DIIS:  cpu time      1.1168: real time      1.1255
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7056

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) :-0.1686258E-04  (-0.7480349E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1299747 magnetization 

  free energy =  -0.179991856789E+04  energy without entropy=  -0.179990751893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0579
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6819: real time      0.6861
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91856789 eV

  energy  without entropy=    -1799.90751893  energy(sigma->0) =    -1799.91304341
 
 d Force =-0.3374246E-01[-0.806E-01, 0.131E-01]  d Energy =-0.3363136E-01-0.111E-03
 d Force =-0.7573206E-01[-0.306E+00, 0.155E+00]  d Ewald  =-0.7574162E-01 0.956E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.494134    1.024473
  FORCE total and by dimension   17.744401    3.120861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.918568  see above
  kinetic energy EKIN   =        10.647027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271541 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.4000: real time      0.4137
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135929.02 KBytes
  max/ min on nodes  :       7019.15       4317.34

    ORTHCH:  cpu time      0.3781: real time      0.3850
     LOOP+:  cpu time     11.2194: real time     11.3188


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8792: real time      3.9049
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0105: real time      4.0372

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2913511E-01  (-0.3352426E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1264959 magnetization 

  free energy =  -0.179988941592E+04  energy without entropy=  -0.179987813390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.1942: real time      1.2026
    ORTHCH:  cpu time      0.1382: real time      0.1387
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8155: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1701217E-02  (-0.2732625E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1300400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  0.7580

  free energy =  -0.179989111713E+04  energy without entropy=  -0.179987858374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.3818: real time      1.3917
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9992: real time      2.0127

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.5333871E-03  (-0.5676190E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1249743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.6193  0.3618

  free energy =  -0.179989165052E+04  energy without entropy=  -0.179988124739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.1740: real time      1.1841
    ORTHCH:  cpu time      0.1360: real time      0.1367
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.7338: real time      1.7482

 eigenvalue-minimisations  :  1364
 total energy-change (2. order) : 0.1617133E-04  (-0.7585670E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1249743 magnetization 

  free energy =  -0.179989163435E+04  energy without entropy=  -0.179987980044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6790: real time      0.6831
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.89163435 eV

  energy  without entropy=    -1799.87980044  energy(sigma->0) =    -1799.88571740
 
 d Force =-0.2708622E-01[-0.743E-01, 0.202E-01]  d Energy =-0.2693354E-01-0.153E-03
 d Force =-0.3042395E-02[-0.234E+00, 0.228E+00]  d Ewald  =-0.3039446E-02-0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.478815    1.023778
  FORCE total and by dimension   17.732356    3.112703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.891634  see above
  kinetic energy EKIN   =        10.619874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271760 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3462: real time      0.3598
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135930.20 KBytes
  max/ min on nodes  :       7020.42       4316.47

    ORTHCH:  cpu time      0.3375: real time      0.3393
     LOOP+:  cpu time     11.2744: real time     11.3664


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7545: real time      3.7799
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0789: real time      0.0793
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9121: real time      3.9385

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2400180E-01  (-0.3864750E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1284747 magnetization 

  free energy =  -0.179986764872E+04  energy without entropy=  -0.179985535805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0911
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.1924: real time      1.2004
    ORTHCH:  cpu time      0.1373: real time      0.1381
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8426: real time      1.8543

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1779942E-02  (-0.2776574E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1265152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  0.7644

  free energy =  -0.179986942866E+04  energy without entropy=  -0.179985804963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.3620: real time      1.3726
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9834: real time      1.9976

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.5091237E-03  (-0.5498807E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1304938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  0.5635  0.4355

  free energy =  -0.179986993778E+04  energy without entropy=  -0.179985697412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0642
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3430: real time      0.3452
  RMM-DIIS:  cpu time      1.1222: real time      1.1304
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6924

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) :-0.8054223E-05  (-0.7615400E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1304938 magnetization 

  free energy =  -0.179986994584E+04  energy without entropy=  -0.179985818998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6803: real time      0.6844
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86994584 eV

  energy  without entropy=    -1799.85818998  energy(sigma->0) =    -1799.86406791
 
 d Force =-0.2182021E-01[-0.695E-01, 0.259E-01]  d Energy =-0.2168851E-01-0.132E-03
 d Force = 0.6934119E-01[-0.162E+00, 0.301E+00]  d Ewald  = 0.6935934E-01-0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.439232    1.022783
  FORCE total and by dimension   17.715125    3.081248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.869946  see above
  kinetic energy EKIN   =        10.597985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.271961 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3476: real time      0.3601
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.12 KBytes
  max/ min on nodes  :       7020.62       4319.00

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.1340: real time     11.2255


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0581
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7669: real time      3.7928
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8987: real time      3.9255

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2006240E-01  (-0.4015596E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1258642 magnetization 

  free energy =  -0.179984987539E+04  energy without entropy=  -0.179983823883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0755
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.1946: real time      1.2028
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8323: real time      1.8442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730431E-02  (-0.2762436E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1295092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626

  free energy =  -0.179985160582E+04  energy without entropy=  -0.179983864412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.3913: real time      1.4029
    ORTHCH:  cpu time      0.1348: real time      0.1355
       DOS:  cpu time      0.0058: real time      0.0059
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0131: real time      2.0283

 eigenvalue-minimisations  :  1697
 total energy-change (2. order) :-0.4926418E-03  (-0.5178669E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1240669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4933
  0.6426  0.3439

  free energy =  -0.179985209846E+04  energy without entropy=  -0.179984141037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.3516: real time      0.3537
  RMM-DIIS:  cpu time      1.2380: real time      1.2522
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.8013: real time      1.8189

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.7163682E-05  (-0.8500275E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1240669 magnetization 

  free energy =  -0.179985209129E+04  energy without entropy=  -0.179983987144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0554: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6772: real time      0.6812
    FORCOR:  cpu time      0.1006: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85209129 eV

  energy  without entropy=    -1799.83987144  energy(sigma->0) =    -1799.84598137
 
 d Force =-0.1801700E-01[-0.662E-01, 0.301E-01]  d Energy =-0.1785455E-01-0.162E-03
 d Force = 0.1413641E+00[-0.904E-01, 0.373E+00]  d Ewald  = 0.1414041E+00-0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     3.375252    1.021743
  FORCE total and by dimension   17.697111    3.026620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.852091  see above
  kinetic energy EKIN   =        10.579911
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272180 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3341: real time      0.3693
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.15 KBytes
  max/ min on nodes  :       7021.61       4319.23

    ORTHCH:  cpu time      0.3389: real time      0.3409
     LOOP+:  cpu time     11.2463: real time     11.3799


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8176: real time      3.8427
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9463: real time      3.9724

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1762179E-01  (-0.3304713E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1272328 magnetization 

  free energy =  -0.179983447667E+04  energy without entropy=  -0.179982208224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0982
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.2416: real time      1.2500
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8977: real time      1.9097

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1728246E-02  (-0.2860642E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1252036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654

  free energy =  -0.179983620492E+04  energy without entropy=  -0.179982477536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.3614: real time      1.3711
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9803: real time      1.9937

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.5311467E-03  (-0.5817287E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1292488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5018
  0.5687  0.4348

  free energy =  -0.179983673606E+04  energy without entropy=  -0.179982370550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3479: real time      0.3503
  RMM-DIIS:  cpu time      1.2580: real time      1.2725
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8164: real time      1.8355

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.4860980E-05  (-0.7834656E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1292488 magnetization 

  free energy =  -0.179983674092E+04  energy without entropy=  -0.179982495803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6813: real time      0.6857
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83674092 eV

  energy  without entropy=    -1799.82495803  energy(sigma->0) =    -1799.83084948
 
 d Force =-0.1553634E-01[-0.641E-01, 0.330E-01]  d Energy =-0.1535037E-01-0.186E-03
 d Force = 0.2145287E+00[-0.171E-01, 0.446E+00]  d Ewald  = 0.2145727E+00-0.440E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.309560    1.021149
  FORCE total and by dimension   17.686825    2.953189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.836741  see above
  kinetic energy EKIN   =        10.564343
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272398 eV

  maximum distance moved by ions :      0.96E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   276.623
 mean temperature <T/S>/<1/S>  :   276.623

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3479: real time      0.3728
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.72 KBytes
  max/ min on nodes  :       7019.76       4318.42

    ORTHCH:  cpu time      0.3858: real time      0.3879
     LOOP+:  cpu time     11.4070: real time     11.5150


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9173: real time      3.9449
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0482: real time      4.0767

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1597841E-01  (-0.3704819E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1237977 magnetization 

  free energy =  -0.179982075766E+04  energy without entropy=  -0.179980946098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3443: real time      0.3467
  RMM-DIIS:  cpu time      1.1979: real time      1.2066
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650736E-02  (-0.2827323E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1270377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  0.7767

  free energy =  -0.179982240839E+04  energy without entropy=  -0.179980991737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.3672: real time      1.3778
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9866: real time      2.0010

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.5328952E-03  (-0.5655694E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1223386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5040
  0.6278  0.3803

  free energy =  -0.179982294129E+04  energy without entropy=  -0.179981242748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.1237: real time      1.1320
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6873: real time      1.6999

 eigenvalue-minimisations  :  1372
 total energy-change (2. order) : 0.1213612E-04  (-0.7828993E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1223386 magnetization 

  free energy =  -0.179982292915E+04  energy without entropy=  -0.179981101140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82292915 eV

  energy  without entropy=    -1799.81101140  energy(sigma->0) =    -1799.81697028
 
 d Force =-0.1397595E-01[-0.628E-01, 0.348E-01]  d Energy =-0.1381177E-01-0.164E-03
 d Force = 0.2899233E+00[ 0.591E-01, 0.521E+00]  d Ewald  = 0.2899670E+00-0.437E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.270186    1.021162
  FORCE total and by dimension   17.687038    2.862996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.822929  see above
  kinetic energy EKIN   =        10.550374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272555 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3463: real time      0.3599
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135953.82 KBytes
  max/ min on nodes  :       7017.44       4318.71

    ORTHCH:  cpu time      0.3471: real time      0.3492
     LOOP+:  cpu time     11.2613: real time     11.3552


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      4.0076: real time      4.0346
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1382: real time      4.1661

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1469726E-01  (-0.3538949E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1241466 magnetization 

  free energy =  -0.179980824402E+04  energy without entropy=  -0.179979663529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0160: real time      0.0160
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.1940: real time      1.2038
    ORTHCH:  cpu time      0.1350: real time      0.1356
       DOS:  cpu time      0.0052: real time      0.0052
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8410: real time      1.8545

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1632197E-02  (-0.2836034E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1224959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  0.7758

  free energy =  -0.179980987622E+04  energy without entropy=  -0.179979908502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3517: real time      0.3550
  RMM-DIIS:  cpu time      1.3434: real time      1.3533
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9657: real time      1.9805

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.4686154E-03  (-0.5219515E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1255402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5445
  0.5445  0.5445

  free energy =  -0.179981034484E+04  energy without entropy=  -0.179979832352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3576
  RMM-DIIS:  cpu time      1.1460: real time      1.1544
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7058: real time      1.7238

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) :-0.1260777E-04  (-0.7973794E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.1255402 magnetization 

  free energy =  -0.179981035744E+04  energy without entropy=  -0.179979937839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6791: real time      0.6834
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81035744 eV

  energy  without entropy=    -1799.79937839  energy(sigma->0) =    -1799.80486792
 
 d Force =-0.1272708E-01[-0.617E-01, 0.362E-01]  d Energy =-0.1257171E-01-0.155E-03
 d Force = 0.3700928E+00[ 0.141E+00, 0.600E+00]  d Ewald  = 0.3701372E+00-0.445E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212450    1.022251
  FORCE total and by dimension   17.705914    2.760193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.810357  see above
  kinetic energy EKIN   =        10.537699
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272659 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3463: real time      0.3593
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135966.94 KBytes
  max/ min on nodes  :       7015.41       4319.29

    ORTHCH:  cpu time      0.3386: real time      0.3406
     LOOP+:  cpu time     11.3695: real time     11.4695


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8283: real time      3.8539
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9639: real time      3.9903

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1282751E-01  (-0.3052159E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1202678 magnetization 

  free energy =  -0.179979751732E+04  energy without entropy=  -0.179978733684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.4007: real time      0.4038
  RMM-DIIS:  cpu time      1.1945: real time      1.2052
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8663: real time      1.8818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1500495E-02  (-0.2728063E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1224593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  0.7820

  free energy =  -0.179979901782E+04  energy without entropy=  -0.179978803693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.3975: real time      1.4078
    ORTHCH:  cpu time      0.1472: real time      0.1478
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.5436: real time      0.5453
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5126: real time      2.5279

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) :-0.4846601E-03  (-0.5358697E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1198066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5634
  0.5634  0.5634

  free energy =  -0.179979950248E+04  energy without entropy=  -0.179978968540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3474: real time      0.3499
  RMM-DIIS:  cpu time      1.1375: real time      1.1472
    ORTHCH:  cpu time      0.1416: real time      0.1422
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.7325: real time      1.7459

 eigenvalue-minimisations  :  1382
 total energy-change (2. order) : 0.3831519E-07  (-0.7270323E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1198066 magnetization 

  free energy =  -0.179979950244E+04  energy without entropy=  -0.179978871194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6840
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79950244 eV

  energy  without entropy=    -1799.78871194  energy(sigma->0) =    -1799.79410719
 
 d Force =-0.1098918E-01[-0.597E-01, 0.378E-01]  d Energy =-0.1085500E-01-0.134E-03
 d Force = 0.4561747E+00[ 0.228E+00, 0.684E+00]  d Ewald  = 0.4562184E+00-0.438E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.126082    1.023892
  FORCE total and by dimension   17.734329    2.651909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.799502  see above
  kinetic energy EKIN   =        10.526800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272702 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3287: real time      0.4208
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135970.41 KBytes
  max/ min on nodes  :       7014.30       4319.03

    ORTHCH:  cpu time      0.3373: real time      0.3392
     LOOP+:  cpu time     11.7756: real time     11.9506


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7710: real time      3.7966
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8998: real time      3.9262

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1004715E-01  (-0.3569784E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1196768 magnetization 

  free energy =  -0.179978945533E+04  energy without entropy=  -0.179977963644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.1932: real time      1.2020
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8168: real time      1.8293

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1741979E-02  (-0.2910970E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1182797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  0.7737

  free energy =  -0.179979119731E+04  energy without entropy=  -0.179978200324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.3839: real time      1.3938
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0033: real time      2.0171

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.5220979E-03  (-0.5804815E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1202225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048  0.6048

  free energy =  -0.179979171941E+04  energy without entropy=  -0.179978166478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.1572: real time      1.1672
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.7212: real time      1.7345

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) : 0.3913010E-07  (-0.7488081E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1202225 magnetization 

  free energy =  -0.179979171937E+04  energy without entropy=  -0.179978243464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0760
    FORLOC:  cpu time      0.0438: real time      0.0439
    FORNL :  cpu time      0.6801: real time      0.6842
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0490: real time      0.0491
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79171937 eV

  energy  without entropy=    -1799.78243464  energy(sigma->0) =    -1799.78707700
 
 d Force =-0.7928531E-02[-0.563E-01, 0.404E-01]  d Energy =-0.7783069E-02-0.145E-03
 d Force = 0.5500611E+00[ 0.324E+00, 0.776E+00]  d Ewald  = 0.5500965E+00-0.354E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.023081    1.026441
  FORCE total and by dimension   17.778477    2.530732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.791719  see above
  kinetic energy EKIN   =        10.518998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272722 eV

  maximum distance moved by ions :      0.74E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3594: real time      0.4703
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135970.18 KBytes
  max/ min on nodes  :       7016.32       4317.50

    ORTHCH:  cpu time      0.3331: real time      0.3350
     LOOP+:  cpu time     11.1907: real time     11.3800


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.7714: real time      3.7991
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9023: real time      3.9308

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4935625E-02  (-0.3646555E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1149564 magnetization 

  free energy =  -0.179978678378E+04  energy without entropy=  -0.179977859380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      1.1906: real time      1.2025
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8115: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1605556E-02  (-0.2640188E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1164649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  0.7812

  free energy =  -0.179978838934E+04  energy without entropy=  -0.179977974871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3489: real time      0.3512
  RMM-DIIS:  cpu time      1.4076: real time      1.4175
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0253: real time      2.0390

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.4496110E-03  (-0.4943710E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1153450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  0.6802  0.6802

  free energy =  -0.179978883895E+04  energy without entropy=  -0.179978078583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0903
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3454: real time      0.3478
  RMM-DIIS:  cpu time      1.1016: real time      1.1098
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6887: real time      1.7005

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.3207526E-05  (-0.6939551E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1153450 magnetization 

  free energy =  -0.179978883574E+04  energy without entropy=  -0.179978020009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6811: real time      0.6855
    FORCOR:  cpu time      0.1028: real time      0.1033
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78883574 eV

  energy  without entropy=    -1799.78020009  energy(sigma->0) =    -1799.78451792
 
 d Force =-0.2960561E-02[-0.508E-01, 0.449E-01]  d Energy =-0.2883627E-02-0.769E-04
 d Force = 0.6511550E+00[ 0.428E+00, 0.875E+00]  d Ewald  = 0.6511815E+00-0.264E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.896495    1.028967
  FORCE total and by dimension   17.822239    2.587814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.788836  see above
  kinetic energy EKIN   =        10.516174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272661 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3487: real time      0.4113
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135969.64 KBytes
  max/ min on nodes  :       7014.90       4317.42

    ORTHCH:  cpu time      0.3670: real time      0.3691
     LOOP+:  cpu time     11.1790: real time     11.3577


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8345: real time      3.8597
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9627: real time      3.9888

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1989348E-02  (-0.3590580E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1130733 magnetization 

  free energy =  -0.179979082830E+04  energy without entropy=  -0.179978366861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.1879: real time      1.1994
    ORTHCH:  cpu time      0.1377: real time      0.1385
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8076: real time      1.8230

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789239E-02  (-0.2730231E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1117100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626

  free energy =  -0.179979261754E+04  energy without entropy=  -0.179978608311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3489: real time      0.3513
  RMM-DIIS:  cpu time      1.3831: real time      1.3934
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0009: real time      2.0150

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.5108350E-03  (-0.5605259E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1134743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143  0.6143

  free energy =  -0.179979312837E+04  energy without entropy=  -0.179978583380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.1049: real time      1.1132
    ORTHCH:  cpu time      0.1369: real time      0.1375
       DOS:  cpu time      0.0037: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.6658: real time      1.6774

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.5683323E-06  (-0.7004333E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.1134743 magnetization 

  free energy =  -0.179979312894E+04  energy without entropy=  -0.179978636484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6844
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79312894 eV

  energy  without entropy=    -1799.78636484  energy(sigma->0) =    -1799.78974689
 
 d Force = 0.4189140E-02[-0.431E-01, 0.514E-01]  d Energy = 0.4293198E-02-0.104E-03
 d Force = 0.7589538E+00[ 0.537E+00, 0.980E+00]  d Ewald  = 0.7589749E+00-0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.966129    1.031374
  FORCE total and by dimension   17.863920    2.904539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.793129  see above
  kinetic energy EKIN   =        10.520495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272634 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3334: real time      0.4001
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135966.76 KBytes
  max/ min on nodes  :       7012.52       4317.05

    ORTHCH:  cpu time      0.3382: real time      0.3401
     LOOP+:  cpu time     11.1401: real time     11.2991


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7467: real time      3.7714
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8759: real time      3.9015

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1123426E-01  (-0.3583727E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1078417 magnetization 

  free energy =  -0.179980436263E+04  energy without entropy=  -0.179979906874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.2227: real time      1.2318
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8441: real time      1.8582

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1750671E-02  (-0.2494518E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1090274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  0.7713

  free energy =  -0.179980611330E+04  energy without entropy=  -0.179980055348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0884
    SETDIJ:  cpu time      0.0392: real time      0.0392
    EDDIAG:  cpu time      0.3661: real time      0.3714
  RMM-DIIS:  cpu time      1.5233: real time      1.5342
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2154: real time      2.2330

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.5025993E-03  (-0.5349695E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1087221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  0.7248  0.7248

  free energy =  -0.179980661590E+04  energy without entropy=  -0.179980135410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.0671: real time      1.0755
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6360

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) : 0.9101394E-05  (-0.6518540E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1087221 magnetization 

  free energy =  -0.179980660680E+04  energy without entropy=  -0.179980110779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.80660680 eV

  energy  without entropy=    -1799.80110779  energy(sigma->0) =    -1799.80385730
 
 d Force = 0.1341668E-01[-0.334E-01, 0.602E-01]  d Energy = 0.1347786E-01-0.612E-04
 d Force = 0.8697429E+00[ 0.649E+00, 0.109E+01]  d Ewald  = 0.8697619E+00-0.189E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0902


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.182222    1.032461
  FORCE total and by dimension   17.882750    3.140946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0105

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.806607  see above
  kinetic energy EKIN   =        10.534000
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272607 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3369: real time      0.3753
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135954.75 KBytes
  max/ min on nodes  :       7012.23       4314.98

    ORTHCH:  cpu time      0.3362: real time      0.3383
     LOOP+:  cpu time     11.2644: real time     11.4255


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8523: real time      3.8773
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.9823: real time      4.0082

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2191554E-01  (-0.3140613E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1055069 magnetization 

  free energy =  -0.179982853145E+04  energy without entropy=  -0.179982458940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.1963: real time      1.2045
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8152: real time      1.8278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1695860E-02  (-0.2333050E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1040937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  0.7449

  free energy =  -0.179983022731E+04  energy without entropy=  -0.179982682668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3466: real time      0.3489
  RMM-DIIS:  cpu time      1.4263: real time      1.4588
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0420: real time      2.0781

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4505275E-03  (-0.4949413E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1048780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532  0.6532

  free energy =  -0.179983067783E+04  energy without entropy=  -0.179982688568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3464: real time      0.3488
  RMM-DIIS:  cpu time      1.0604: real time      1.0682
    ORTHCH:  cpu time      0.1549: real time      0.1557
       DOS:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6508

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) : 0.2548913E-05  (-0.6012345E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1048780 magnetization 

  free energy =  -0.179983067528E+04  energy without entropy=  -0.179982704228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0813: real time      0.0816
    FORLOC:  cpu time      0.0387: real time      0.0387
    FORNL :  cpu time      0.6937: real time      0.6979
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83067528 eV

  energy  without entropy=    -1799.82704228  energy(sigma->0) =    -1799.82885878
 
 d Force = 0.2394316E-01[-0.227E-01, 0.706E-01]  d Energy = 0.2406848E-01-0.125E-03
 d Force = 0.9797250E+00[ 0.759E+00, 0.120E+01]  d Ewald  = 0.9797548E+00-0.298E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.308333    1.031916
  FORCE total and by dimension   17.873317    3.276279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.830675  see above
  kinetic energy EKIN   =        10.557971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272704 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3470: real time      0.3597
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135957.27 KBytes
  max/ min on nodes  :       7010.80       4316.10

    ORTHCH:  cpu time      0.3389: real time      0.3411
     LOOP+:  cpu time     11.2351: real time     11.3460


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.7706: real time      3.7958
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9022: real time      3.9282

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3284717E-01  (-0.3334324E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0995781 magnetization 

  free energy =  -0.179986352500E+04  energy without entropy=  -0.179986132673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0812
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3425: real time      0.3447
  RMM-DIIS:  cpu time      1.2004: real time      1.2091
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8306: real time      1.8454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1649116E-02  (-0.2104035E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1002253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7536
  0.7536

  free energy =  -0.179986517412E+04  energy without entropy=  -0.179986296135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3517: real time      0.3538
  RMM-DIIS:  cpu time      1.3970: real time      1.4083
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0212: real time      2.0362

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4243464E-03  (-0.4457676E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1004488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  0.7421  0.7421

  free energy =  -0.179986559847E+04  energy without entropy=  -0.179986341925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3538: real time      0.3562
  RMM-DIIS:  cpu time      1.0456: real time      1.0532
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6098: real time      1.6210

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) : 0.1089866E-05  (-0.5819028E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1004488 magnetization 

  free energy =  -0.179986559738E+04  energy without entropy=  -0.179986340685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0683: real time      0.0686
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6832
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86559738 eV

  energy  without entropy=    -1799.86340685  energy(sigma->0) =    -1799.86450211
 
 d Force = 0.3480004E-01[-0.119E-01, 0.815E-01]  d Energy = 0.3492209E-01-0.122E-03
 d Force = 0.1083012E+01[ 0.861E+00, 0.130E+01]  d Ewald  = 0.1083044E+01-0.328E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.335229    1.029309
  FORCE total and by dimension   17.828154    3.303864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.865597  see above
  kinetic energy EKIN   =        10.592721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.272876 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3306: real time      0.3871
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135965.99 KBytes
  max/ min on nodes  :       7008.55       4315.70

    ORTHCH:  cpu time      0.3345: real time      0.3363
     LOOP+:  cpu time     11.0745: real time     11.2102


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9097: real time      3.9523
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0390: real time      4.0826

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4298709E-01  (-0.3125103E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0964744 magnetization 

  free energy =  -0.179990858556E+04  energy without entropy=  -0.179990749028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3501: real time      0.3531
  RMM-DIIS:  cpu time      1.1908: real time      1.1997
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8110: real time      1.8244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1544816E-02  (-0.2061620E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0958187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503

  free energy =  -0.179991013037E+04  energy without entropy=  -0.179990920253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3454: real time      0.3477
  RMM-DIIS:  cpu time      1.4098: real time      1.4202
    ORTHCH:  cpu time      0.1423: real time      0.1429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0262: real time      2.0403

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4127412E-03  (-0.4378143E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0958152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  0.7804  0.7804

  free energy =  -0.179991054312E+04  energy without entropy=  -0.179990956703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.0449: real time      1.0529
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6183

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.1044600E-04  (-0.5909737E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0958152 magnetization 

  free energy =  -0.179991053267E+04  energy without entropy=  -0.179990954844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1249: real time      0.1253
    FORHAR:  cpu time      0.0601: real time      0.0603
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91053267 eV

  energy  without entropy=    -1799.90954844  energy(sigma->0) =    -1799.91004055
 
 d Force = 0.4479689E-01[-0.232E-02, 0.919E-01]  d Energy = 0.4493529E-01-0.138E-03
 d Force = 0.1174062E+01[ 0.950E+00, 0.140E+01]  d Ewald  = 0.1174110E+01-0.480E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.257959    1.024657
  FORCE total and by dimension   17.747574    3.218972
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.910533  see above
  kinetic energy EKIN   =        10.637391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.273141 eV

  maximum distance moved by ions :      0.94E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   272.951
 mean temperature <T/S>/<1/S>  :   272.951

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3392: real time      0.4210
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.76 KBytes
  max/ min on nodes  :       7005.74       4314.79

    ORTHCH:  cpu time      0.3382: real time      0.3401
     LOOP+:  cpu time     11.2262: real time     11.4287


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.9090: real time      3.9371
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0380: real time      4.0670

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5062048E-01  (-0.2491463E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0907165 magnetization 

  free energy =  -0.179996116360E+04  energy without entropy=  -0.179996083497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0878
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3480: real time      0.3505
  RMM-DIIS:  cpu time      1.2364: real time      1.2453
    ORTHCH:  cpu time      0.1537: real time      0.1544
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8945: real time      1.9083

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1546253E-02  (-0.1933776E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0914919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  0.7740

  free energy =  -0.179996270985E+04  energy without entropy=  -0.179996237781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3501: real time      0.3527
  RMM-DIIS:  cpu time      1.4221: real time      1.4326
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0442: real time      2.0586

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4816462E-03  (-0.4893485E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0918588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  0.7926  0.7926

  free energy =  -0.179996319150E+04  energy without entropy=  -0.179996286212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3487: real time      0.3511
  RMM-DIIS:  cpu time      1.0443: real time      1.0526
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.6034: real time      1.6152

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.3812878E-05  (-0.5573897E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0918588 magnetization 

  free energy =  -0.179996319531E+04  energy without entropy=  -0.179996286663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.96319531 eV

  energy  without entropy=    -1799.96286663  energy(sigma->0) =    -1799.96303097
 
 d Force = 0.5253877E-01[ 0.459E-02, 0.100E+00]  d Energy = 0.5266264E-01-0.124E-03
 d Force = 0.1247739E+01[ 0.102E+01, 0.148E+01]  d Ewald  = 0.1247792E+01-0.523E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.085771    1.018399
  FORCE total and by dimension   17.639183    3.028663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.963195  see above
  kinetic energy EKIN   =        10.689742
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.273454 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3312: real time      0.3792
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135967.60 KBytes
  max/ min on nodes  :       7005.21       4315.68

    ORTHCH:  cpu time      0.3398: real time      0.3422
     LOOP+:  cpu time     11.2812: real time     11.4117


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      3.7959: real time      3.8213
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9244: real time      3.9506

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5493201E-01  (-0.2757649E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0873209 magnetization 

  free energy =  -0.180001812351E+04  energy without entropy=  -0.180001804642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0616
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3492: real time      0.3515
  RMM-DIIS:  cpu time      1.2023: real time      1.2110
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8218: real time      1.8350

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1604370E-02  (-0.1900530E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0874347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7458
  0.7458

  free energy =  -0.180001972788E+04  energy without entropy=  -0.180001965508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3504: real time      0.3529
  RMM-DIIS:  cpu time      1.4229: real time      1.4334
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0456: real time      2.0601

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4769616E-03  (-0.4853425E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0873867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  0.7623  0.7623

  free energy =  -0.180002020484E+04  energy without entropy=  -0.180002012929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0624
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.1519: real time      1.1600
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.7136: real time      1.7269

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4900307E-05  (-0.5445694E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0873867 magnetization 

  free energy =  -0.180002020974E+04  energy without entropy=  -0.180002013264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7079: real time      0.7124
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02020974 eV

  energy  without entropy=    -1800.02013264  energy(sigma->0) =    -1800.02017119
 
 d Force = 0.5681219E-01[ 0.773E-02, 0.106E+00]  d Energy = 0.5701443E-01-0.202E-03
 d Force = 0.1300087E+01[ 0.107E+01, 0.153E+01]  d Ewald  = 0.1300136E+01-0.492E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.832957    1.011380
  FORCE total and by dimension   17.517609    2.742291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.020210  see above
  kinetic energy EKIN   =        10.746333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.273877 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3489: real time      0.3614
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135965.57 KBytes
  max/ min on nodes  :       7003.02       4317.36

    ORTHCH:  cpu time      0.3385: real time      0.3405
     LOOP+:  cpu time     11.2565: real time     11.3599


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7533: real time      3.7790
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8823: real time      3.9089

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5548635E-01  (-0.2951426E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0821417 magnetization 

  free energy =  -0.180007569120E+04  energy without entropy=  -0.180007567840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3448: real time      0.3471
  RMM-DIIS:  cpu time      1.1907: real time      1.2022
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8064: real time      1.8216

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494624E-02  (-0.1679523E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0829279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223

  free energy =  -0.180007718582E+04  energy without entropy=  -0.180007717189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.4674: real time      1.4781
    ORTHCH:  cpu time      0.1352: real time      0.1358
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0854: real time      2.0998

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4102376E-03  (-0.4128058E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0833090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  0.7756  0.7756

  free energy =  -0.180007759606E+04  energy without entropy=  -0.180007758171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.0048: real time      1.0121
    ORTHCH:  cpu time      0.1390: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5677: real time      1.5796

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1315917E-04  (-0.4926913E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0833090 magnetization 

  free energy =  -0.180007760922E+04  energy without entropy=  -0.180007759486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.6780: real time      0.6822
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0555: real time      0.0696
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07760922 eV

  energy  without entropy=    -1800.07759486  energy(sigma->0) =    -1800.07760204
 
 d Force = 0.5717173E-01[ 0.708E-02, 0.107E+00]  d Energy = 0.5739948E-01-0.228E-03
 d Force = 0.1329379E+01[ 0.109E+01, 0.157E+01]  d Ewald  = 0.1329424E+01-0.446E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0871


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.527960    1.004479
  FORCE total and by dimension   17.398086    2.379600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.077609  see above
  kinetic energy EKIN   =        10.803284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.274325 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3440: real time      0.3592
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135969.94 KBytes
  max/ min on nodes  :       7000.59       4319.27

    ORTHCH:  cpu time      0.3371: real time      0.3391
     LOOP+:  cpu time     11.0573: real time     11.1768


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.8457: real time      3.8702
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9783: real time      4.0038

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5210183E-01  (-0.2545251E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0783191 magnetization 

  free energy =  -0.180012969789E+04  energy without entropy=  -0.180012969565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3525: real time      0.3549
  RMM-DIIS:  cpu time      1.1879: real time      1.1982
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8098: real time      1.8240

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1461066E-02  (-0.1613255E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0787625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6743
  0.6743

  free energy =  -0.180013115896E+04  energy without entropy=  -0.180013115670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.4244: real time      1.4349
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0448: real time      2.0591

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3684665E-03  (-0.3731089E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0789492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134  0.7134

  free energy =  -0.180013152742E+04  energy without entropy=  -0.180013152506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0818
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.0034: real time      1.0109
    ORTHCH:  cpu time      0.1357: real time      0.1364
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5835: real time      1.5959

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1560529E-04  (-0.4826039E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0789492 magnetization 

  free energy =  -0.180013154303E+04  energy without entropy=  -0.180013154063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0588
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6800: real time      0.6846
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13154303 eV

  energy  without entropy=    -1800.13154063  energy(sigma->0) =    -1800.13154183
 
 d Force = 0.5370975E-01[ 0.257E-02, 0.105E+00]  d Energy = 0.5393381E-01-0.224E-03
 d Force = 0.1336007E+01[ 0.109E+01, 0.158E+01]  d Ewald  = 0.1336040E+01-0.336E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.363791    0.998724
  FORCE total and by dimension   17.298404    2.160237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.131543  see above
  kinetic energy EKIN   =        10.856810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.274733 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3451: real time      0.3596
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135965.77 KBytes
  max/ min on nodes  :       7002.43       4320.91

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     11.1360: real time     11.2284


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.9358: real time      3.9620
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0699: real time      4.0970

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4534769E-01  (-0.1672989E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0738361 magnetization 

  free energy =  -0.180017687511E+04  energy without entropy=  -0.180017687471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.2279: real time      1.2387
    ORTHCH:  cpu time      0.1374: real time      0.1381
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8498: real time      1.8644

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1543008E-02  (-0.1668161E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0747453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.180017841812E+04  energy without entropy=  -0.180017841771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3772: real time      0.3795
  RMM-DIIS:  cpu time      1.5266: real time      1.5372
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1720: real time      2.1863

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.4598693E-03  (-0.4676757E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0752403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234  0.7234

  free energy =  -0.180017887798E+04  energy without entropy=  -0.180017887757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3540: real time      0.3563
  RMM-DIIS:  cpu time      0.9923: real time      0.9996
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5563: real time      1.5672

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1498369E-04  (-0.4511934E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0752403 magnetization 

  free energy =  -0.180017889297E+04  energy without entropy=  -0.180017889256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6806: real time      0.6849
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17889297 eV

  energy  without entropy=    -1800.17889256  energy(sigma->0) =    -1800.17889276
 
 d Force = 0.4706845E-01[-0.473E-02, 0.989E-01]  d Energy = 0.4734994E-01-0.281E-03
 d Force = 0.1322782E+01[ 0.108E+01, 0.157E+01]  d Ewald  = 0.1322796E+01-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.336809    0.994868
  FORCE total and by dimension   17.231615    2.111789
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.178893  see above
  kinetic energy EKIN   =        10.903757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275136 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3345: real time      0.3829
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135964.77 KBytes
  max/ min on nodes  :       6999.34       4322.03

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.3541: real time     11.4806


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8863: real time      3.9114
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0173: real time      4.0433

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3668121E-01  (-0.2365204E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0710560 magnetization 

  free energy =  -0.180021555920E+04  energy without entropy=  -0.180021555912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3545
  RMM-DIIS:  cpu time      1.1901: real time      1.2011
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528241E-02  (-0.1673941E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0711915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.180021708744E+04  energy without entropy=  -0.180021708736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3783: real time      0.4103
  RMM-DIIS:  cpu time      1.4901: real time      1.5131
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1405: real time      2.1969

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4313214E-03  (-0.4345598E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0712355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342  0.7342

  free energy =  -0.180021751876E+04  energy without entropy=  -0.180021751868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0897
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      1.0488: real time      1.0561
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6479

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1544325E-04  (-0.4874558E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0712355 magnetization 

  free energy =  -0.180021753420E+04  energy without entropy=  -0.180021753412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6792: real time      0.6834
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21753420 eV

  energy  without entropy=    -1800.21753412  energy(sigma->0) =    -1800.21753416
 
 d Force = 0.3840363E-01[-0.138E-01, 0.906E-01]  d Energy = 0.3864123E-01-0.238E-03
 d Force = 0.1294192E+01[ 0.105E+01, 0.154E+01]  d Ewald  = 0.1294186E+01 0.552E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.307977    0.993572
  FORCE total and by dimension   17.209180    2.059157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.217534  see above
  kinetic energy EKIN   =        10.942119
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275415 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3426: real time      0.3605
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135959.23 KBytes
  max/ min on nodes  :       6999.55       4321.77

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.3021: real time     11.4852


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.7856: real time      3.8106
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9149: real time      3.9409

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2737908E-01  (-0.2633735E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0668902 magnetization 

  free energy =  -0.180024489784E+04  energy without entropy=  -0.180024489782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.1888: real time      1.1971
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8076: real time      1.8198

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1474727E-02  (-0.1551051E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0675314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.180024637256E+04  energy without entropy=  -0.180024637255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3507: real time      0.3532
  RMM-DIIS:  cpu time      1.4208: real time      1.4317
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0412: real time      2.0559

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3635487E-03  (-0.3673106E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0678487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557  0.6557

  free energy =  -0.180024673611E+04  energy without entropy=  -0.180024673610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0686
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      0.9805: real time      0.9879
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5487: real time      1.5606

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2513480E-04  (-0.4446879E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0678487 magnetization 

  free energy =  -0.180024676125E+04  energy without entropy=  -0.180024676123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6845
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24676125 eV

  energy  without entropy=    -1800.24676123  energy(sigma->0) =    -1800.24676124
 
 d Force = 0.2898021E-01[-0.232E-01, 0.812E-01]  d Energy = 0.2922704E-01-0.247E-03
 d Force = 0.1256123E+01[ 0.101E+01, 0.151E+01]  d Ewald  = 0.1256104E+01 0.190E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.270705    0.994646
  FORCE total and by dimension   17.227771    2.105592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.246761  see above
  kinetic energy EKIN   =        10.971137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275624 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3471: real time      0.3599
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135953.59 KBytes
  max/ min on nodes  :       7000.39       4320.69

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.0314: real time     11.1210


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9817: real time      4.0069
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.1100: real time      4.1361

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1869910E-01  (-0.1930000E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0643171 magnetization 

  free energy =  -0.180026543521E+04  energy without entropy=  -0.180026543521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0630
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      1.1981: real time      1.2069
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8184: real time      1.8329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1337263E-02  (-0.1428585E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0643349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.180026677247E+04  energy without entropy=  -0.180026677247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3494: real time      0.3518
  RMM-DIIS:  cpu time      1.4194: real time      1.4299
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0385: real time      2.0529

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3325455E-03  (-0.3400708E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0643559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142  0.6142

  free energy =  -0.180026710502E+04  energy without entropy=  -0.180026710501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      0.9791: real time      0.9862
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5425: real time      1.5532

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1892770E-04  (-0.4136903E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0643559 magnetization 

  free energy =  -0.180026712395E+04  energy without entropy=  -0.180026712394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7238: real time      0.7282
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26712395 eV

  energy  without entropy=    -1800.26712394  energy(sigma->0) =    -1800.26712394
 
 d Force = 0.2013964E-01[-0.318E-01, 0.720E-01]  d Energy = 0.2036270E-01-0.223E-03
 d Force = 0.1214559E+01[ 0.965E+00, 0.146E+01]  d Ewald  = 0.1214521E+01 0.388E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.270551    0.997682
  FORCE total and by dimension   17.280359    2.142206
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.267124  see above
  kinetic energy EKIN   =        10.991380
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275744 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3469: real time      0.3606
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.84 KBytes
  max/ min on nodes  :       7001.82       4324.16

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.2722: real time     11.3640


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8171: real time      3.8493
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9449: real time      3.9780

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1139153E-01  (-0.1879108E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0608815 magnetization 

  free energy =  -0.180027849655E+04  energy without entropy=  -0.180027849654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.2281: real time      1.2403
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8524: real time      1.8683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1453458E-02  (-0.1595981E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0614457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.180027995000E+04  energy without entropy=  -0.180027995000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      1.4330: real time      1.4442
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0689

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4062797E-03  (-0.4170576E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0617756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  0.7503  0.7503

  free energy =  -0.180028035628E+04  energy without entropy=  -0.180028035628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      0.9957: real time      1.0030
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5536: real time      1.5648

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1067609E-04  (-0.4725489E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0617756 magnetization 

  free energy =  -0.180028036696E+04  energy without entropy=  -0.180028036696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6838
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.28036696 eV

  energy  without entropy=    -1800.28036696  energy(sigma->0) =    -1800.28036696
 
 d Force = 0.1304190E-01[-0.383E-01, 0.644E-01]  d Energy = 0.1324301E-01-0.201E-03
 d Force = 0.1175106E+01[ 0.927E+00, 0.142E+01]  d Ewald  = 0.1175056E+01 0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.384247    1.002204
  FORCE total and by dimension   17.358686    2.242483
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.280367  see above
  kinetic energy EKIN   =        11.004573
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275794 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.3267: real time      0.3814
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135945.48 KBytes
  max/ min on nodes  :       6999.96       4324.81

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.1069: real time     11.2495


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8280: real time      3.8533
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9563: real time      3.9824

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6776762E-02  (-0.2941793E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0595146 magnetization 

  free energy =  -0.180028713305E+04  energy without entropy=  -0.180028713304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0827
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3545: real time      0.3567
  RMM-DIIS:  cpu time      1.1962: real time      1.2065
    ORTHCH:  cpu time      0.1406: real time      0.1415
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8432: real time      1.8574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1586194E-02  (-0.1745367E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0592483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868

  free energy =  -0.180028871924E+04  energy without entropy=  -0.180028871924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3425: real time      0.3448
  RMM-DIIS:  cpu time      1.4319: real time      1.4422
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0766: real time      0.0770
    MIXING:  cpu time      0.0201: real time      0.0201
    --------------------------------------------
      LOOP:  cpu time      2.0813: real time      2.0954

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4129230E-03  (-0.4152299E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0591491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  0.7478  0.7478

  free energy =  -0.180028913216E+04  energy without entropy=  -0.180028913216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0790
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4277: real time      0.4304
  RMM-DIIS:  cpu time      1.0019: real time      1.0091
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6618: real time      1.6728

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.1493923E-04  (-0.5042868E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0591491 magnetization 

  free energy =  -0.180028914710E+04  energy without entropy=  -0.180028914710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0530: real time      0.0531
    FORNL :  cpu time      0.6886: real time      0.6928
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.28914710 eV

  energy  without entropy=    -1800.28914710  energy(sigma->0) =    -1800.28914710
 
 d Force = 0.8538908E-02[-0.420E-01, 0.591E-01]  d Energy = 0.8780142E-02-0.241E-03
 d Force = 0.1142116E+01[ 0.896E+00, 0.139E+01]  d Ewald  = 0.1142063E+01 0.533E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.488726    1.007510
  FORCE total and by dimension   17.450588    2.339494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.289147  see above
  kinetic energy EKIN   =        11.013282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275865 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   281.825
 mean temperature <T/S>/<1/S>  :   281.825

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3402: real time      0.4164
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135959.06 KBytes
  max/ min on nodes  :       6999.24       4324.28

    ORTHCH:  cpu time      0.3368: real time      0.3388
     LOOP+:  cpu time     11.2770: real time     11.4297


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      6.3926: real time      6.4252
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      6.5220: real time      6.5555

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5193104E-02  (-0.3100354E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0564807 magnetization 

  free energy =  -0.180029432527E+04  energy without entropy=  -0.180029432527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3521: real time      0.3544
  RMM-DIIS:  cpu time      1.1976: real time      1.2062
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8210: real time      1.8343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610189E-02  (-0.1703221E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0569955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389

  free energy =  -0.180029593545E+04  energy without entropy=  -0.180029593545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3509
  RMM-DIIS:  cpu time      1.4353: real time      1.4802
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0562: real time      2.1047

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3869625E-03  (-0.3865071E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0573458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.180029632242E+04  energy without entropy=  -0.180029632242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3526: real time      0.3548
  RMM-DIIS:  cpu time      0.9951: real time      1.0027
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5710

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2730374E-04  (-0.4955728E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0573458 magnetization 

  free energy =  -0.180029634972E+04  energy without entropy=  -0.180029634972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0538: real time      0.0541
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7406: real time      0.7449
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29634972 eV

  energy  without entropy=    -1800.29634972  energy(sigma->0) =    -1800.29634972
 
 d Force = 0.6997923E-02[-0.427E-01, 0.567E-01]  d Energy = 0.7202620E-02-0.205E-03
 d Force = 0.1118418E+01[ 0.874E+00, 0.136E+01]  d Ewald  = 0.1118366E+01 0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574471    1.012713
  FORCE total and by dimension   17.540706    2.418600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.296350  see above
  kinetic energy EKIN   =        11.020442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275907 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.3459: real time      0.3595
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135962.45 KBytes
  max/ min on nodes  :       7000.04       4324.91

    ORTHCH:  cpu time      0.3345: real time      0.3365
     LOOP+:  cpu time     13.7512: real time     13.8834


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7962: real time      3.8214
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9249: real time      3.9510

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6159007E-02  (-0.2785004E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0559229 magnetization 

  free energy =  -0.180030248142E+04  energy without entropy=  -0.180030248142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.1972: real time      1.2055
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8271

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1741078E-02  (-0.1862222E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0556720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619

  free energy =  -0.180030422250E+04  energy without entropy=  -0.180030422250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      1.4355: real time      1.4460
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0499: real time      2.0641

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4907665E-03  (-0.4914874E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0555971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696  0.6696

  free energy =  -0.180030471327E+04  energy without entropy=  -0.180030471327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.0025: real time      1.0100
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5645: real time      1.5754

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2577919E-04  (-0.5125089E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0555971 magnetization 

  free energy =  -0.180030473905E+04  energy without entropy=  -0.180030473905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0551
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6826: real time      0.6868
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30473905 eV

  energy  without entropy=    -1800.30473905  energy(sigma->0) =    -1800.30473905
 
 d Force = 0.8198318E-02[-0.409E-01, 0.573E-01]  d Energy = 0.8389327E-02-0.191E-03
 d Force = 0.1104873E+01[ 0.863E+00, 0.135E+01]  d Ewald  = 0.1104830E+01 0.438E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.642640    1.017079
  FORCE total and by dimension   17.616322    2.482247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.304739  see above
  kinetic energy EKIN   =        11.028771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.275968 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.3474: real time      0.3599
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135965.86 KBytes
  max/ min on nodes  :       7002.79       4327.17

    ORTHCH:  cpu time      0.3401: real time      0.3419
     LOOP+:  cpu time     11.0813: real time     11.1949


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      4.0721: real time      4.0970
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1995: real time      4.2253

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9466967E-02  (-0.3542411E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0536284 magnetization 

  free energy =  -0.180031418024E+04  energy without entropy=  -0.180031418024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3447: real time      0.3475
  RMM-DIIS:  cpu time      1.1989: real time      1.2075
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8147: real time      1.8274

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1898220E-02  (-0.2033158E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0541797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.180031607846E+04  energy without entropy=  -0.180031607846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0971
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.4217: real time      1.4317
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0441: real time      2.0938

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5066619E-03  (-0.5023154E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0545922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.180031658512E+04  energy without entropy=  -0.180031658512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.0190: real time      1.0263
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5805: real time      1.5911

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2944884E-04  (-0.5917179E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0545922 magnetization 

  free energy =  -0.180031661457E+04  energy without entropy=  -0.180031661457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6787: real time      0.6827
    FORCOR:  cpu time      0.1124: real time      0.1128
    FORHAR:  cpu time      0.0748: real time      0.0749
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31661457 eV

  energy  without entropy=    -1800.31661457  energy(sigma->0) =    -1800.31661457
 
 d Force = 0.1160620E-01[-0.369E-01, 0.601E-01]  d Energy = 0.1187552E-01-0.269E-03
 d Force = 0.1100866E+01[ 0.861E+00, 0.134E+01]  d Ewald  = 0.1100842E+01 0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.697344    1.020082
  FORCE total and by dimension   17.668342    2.533001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.316615  see above
  kinetic energy EKIN   =        11.040456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.276158 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.3570: real time      0.3703
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135964.07 KBytes
  max/ min on nodes  :       7001.60       4325.34

    ORTHCH:  cpu time      0.3392: real time      0.3410
     LOOP+:  cpu time     11.4042: real time     11.5279


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.9376: real time      3.9634
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0650: real time      4.0917

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1446369E-01  (-0.3057222E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0534158 magnetization 

  free energy =  -0.180033104880E+04  energy without entropy=  -0.180033104880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3477: real time      0.3499
  RMM-DIIS:  cpu time      1.2205: real time      1.2288
    ORTHCH:  cpu time      0.1604: real time      0.1610
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8587: real time      1.8715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737943E-02  (-0.1865089E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0534630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.180033278675E+04  energy without entropy=  -0.180033278675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3519: real time      0.3542
  RMM-DIIS:  cpu time      1.4290: real time      1.4393
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0472: real time      2.0611

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4723263E-03  (-0.4684102E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0535907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.180033325907E+04  energy without entropy=  -0.180033325907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3469: real time      0.3491
  RMM-DIIS:  cpu time      1.0130: real time      1.0213
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5692: real time      1.5809

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2639936E-04  (-0.5450937E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0535907 magnetization 

  free energy =  -0.180033328547E+04  energy without entropy=  -0.180033328547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6779: real time      0.6820
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.33328547 eV

  energy  without entropy=    -1800.33328547  energy(sigma->0) =    -1800.33328547
 
 d Force = 0.1640279E-01[-0.319E-01, 0.647E-01]  d Energy = 0.1667090E-01-0.268E-03
 d Force = 0.1104436E+01[ 0.866E+00, 0.134E+01]  d Ewald  = 0.1104427E+01 0.888E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.739838    1.021602
  FORCE total and by dimension   17.694662    2.572495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.333285  see above
  kinetic energy EKIN   =        11.056878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.276407 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.3317: real time      0.3801
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135965.73 KBytes
  max/ min on nodes  :       7002.58       4326.77

    ORTHCH:  cpu time      0.3361: real time      0.3381
     LOOP+:  cpu time     11.2380: real time     11.3857


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.8066: real time      3.8315
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9374: real time      3.9631

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1976958E-01  (-0.3003707E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0523360 magnetization 

  free energy =  -0.180035302866E+04  energy without entropy=  -0.180035302866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.1911: real time      1.1994
    ORTHCH:  cpu time      0.1404: real time      0.1412
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8127: real time      1.8272

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1637484E-02  (-0.1757227E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0528946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6456
  0.6456

  free energy =  -0.180035466614E+04  energy without entropy=  -0.180035466614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0873
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3532: real time      0.3555
  RMM-DIIS:  cpu time      1.4176: real time      1.4275
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0675: real time      2.0812

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4469931E-03  (-0.4462828E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0532916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.180035511313E+04  energy without entropy=  -0.180035511313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3530: real time      0.3552
  RMM-DIIS:  cpu time      1.0375: real time      1.0472
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6019: real time      1.6148

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2541667E-04  (-0.5274312E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0532916 magnetization 

  free energy =  -0.180035513855E+04  energy without entropy=  -0.180035513855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6791: real time      0.6832
    FORCOR:  cpu time      0.1516: real time      0.1520
    FORHAR:  cpu time      0.0511: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35513855 eV

  energy  without entropy=    -1800.35513855  energy(sigma->0) =    -1800.35513855
 
 d Force = 0.2159434E-01[-0.267E-01, 0.699E-01]  d Energy = 0.2185308E-01-0.259E-03
 d Force = 0.1112804E+01[ 0.876E+00, 0.135E+01]  d Ewald  = 0.1112817E+01-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.765166    1.021721
  FORCE total and by dimension   17.696732    2.596874
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.355139  see above
  kinetic energy EKIN   =        11.078433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.276706 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.3451: real time      0.3588
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135962.85 KBytes
  max/ min on nodes  :       7003.17       4328.41

    ORTHCH:  cpu time      0.3378: real time      0.3398
     LOOP+:  cpu time     11.1855: real time     11.2992


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7343: real time      3.7583
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8640: real time      3.8888

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2414034E-01  (-0.3077110E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0528959 magnetization 

  free energy =  -0.180037925348E+04  energy without entropy=  -0.180037925348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      1.1881: real time      1.1988
    ORTHCH:  cpu time      0.1399: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8102: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655220E-02  (-0.1760387E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0529519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.180038090870E+04  energy without entropy=  -0.180038090870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.4784: real time      1.4884
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0992: real time      2.1130

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4511393E-03  (-0.4450248E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0531167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7257
  0.7257  0.7257

  free energy =  -0.180038135984E+04  energy without entropy=  -0.180038135984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3475: real time      0.3497
  RMM-DIIS:  cpu time      1.0104: real time      1.0174
    ORTHCH:  cpu time      0.1394: real time      0.1399
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5693: real time      1.5795

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3104121E-04  (-0.5293211E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0531167 magnetization 

  free energy =  -0.180038139088E+04  energy without entropy=  -0.180038139088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7044: real time      0.7106
    FORCOR:  cpu time      0.1067: real time      0.1074
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38139088 eV

  energy  without entropy=    -1800.38139088  energy(sigma->0) =    -1800.38139088
 
 d Force = 0.2604515E-01[-0.227E-01, 0.748E-01]  d Energy = 0.2625233E-01-0.207E-03
 d Force = 0.1122736E+01[ 0.886E+00, 0.136E+01]  d Ewald  = 0.1122771E+01-0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.773452    1.020423
  FORCE total and by dimension   17.674237    2.605067
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.381391  see above
  kinetic energy EKIN   =        11.104387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.277004 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.3654: real time      0.4213
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135960.62 KBytes
  max/ min on nodes  :       7000.19       4328.58

    ORTHCH:  cpu time      0.3383: real time      0.3401
     LOOP+:  cpu time     11.1125: real time     11.2728


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8216: real time      3.8464
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9498: real time      3.9754

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2692449E-01  (-0.3086856E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0524541 magnetization 

  free energy =  -0.180040828433E+04  energy without entropy=  -0.180040828433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0808
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.1863: real time      1.1953
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8234: real time      1.8368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1744373E-02  (-0.1822651E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0530510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.180041002870E+04  energy without entropy=  -0.180041002870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.4315: real time      1.4418
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0462: real time      2.0602

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4594012E-03  (-0.4510915E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0535322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6768
  0.6768  0.6768

  free energy =  -0.180041048810E+04  energy without entropy=  -0.180041048810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3520: real time      0.3544
  RMM-DIIS:  cpu time      0.9896: real time      0.9980
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5528: real time      1.5647

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3667263E-04  (-0.5346589E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0535322 magnetization 

  free energy =  -0.180041052477E+04  energy without entropy=  -0.180041052477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6780: real time      0.6820
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41052477 eV

  energy  without entropy=    -1800.41052477  energy(sigma->0) =    -1800.41052477
 
 d Force = 0.2886451E-01[-0.203E-01, 0.781E-01]  d Energy = 0.2913390E-01-0.269E-03
 d Force = 0.1131468E+01[ 0.894E+00, 0.137E+01]  d Ewald  = 0.1131524E+01-0.567E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.769174    1.018218
  FORCE total and by dimension   17.636055    2.601283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.410525  see above
  kinetic energy EKIN   =        11.133123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.277402 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3291: real time      0.3885
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135970.82 KBytes
  max/ min on nodes  :       6999.10       4328.66

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.0676: real time     11.2210


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.7657: real time      3.7893
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8946: real time      3.9192

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2763257E-01  (-0.3322917E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0533992 magnetization 

  free energy =  -0.180043812068E+04  energy without entropy=  -0.180043812068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0617
    SETDIJ:  cpu time      0.0112: real time      0.0114
    EDDIAG:  cpu time      0.3529: real time      0.3550
  RMM-DIIS:  cpu time      1.3345: real time      1.3460
    ORTHCH:  cpu time      0.1379: real time      0.1384
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9579: real time      1.9736

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1734576E-02  (-0.1805020E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0537487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.180043985525E+04  energy without entropy=  -0.180043985525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3533: real time      0.3554
  RMM-DIIS:  cpu time      1.4655: real time      1.4758
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0865: real time      2.1003

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4324297E-03  (-0.4237924E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0540967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514  0.6514

  free energy =  -0.180044028768E+04  energy without entropy=  -0.180044028768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      0.9934: real time      1.0004
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5580: real time      1.5683

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3806543E-04  (-0.5319218E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0540967 magnetization 

  free energy =  -0.180044032575E+04  energy without entropy=  -0.180044032575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6855
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44032575 eV

  energy  without entropy=    -1800.44032575  energy(sigma->0) =    -1800.44032575
 
 d Force = 0.2950647E-01[-0.204E-01, 0.794E-01]  d Energy = 0.2980097E-01-0.295E-03
 d Force = 0.1136800E+01[ 0.899E+00, 0.137E+01]  d Ewald  = 0.1136884E+01-0.837E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.753195    1.015606
  FORCE total and by dimension   17.590810    2.586048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.440326  see above
  kinetic energy EKIN   =        11.162485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.277840 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3473: real time      0.3596
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135967.92 KBytes
  max/ min on nodes  :       6998.57       4328.26

    ORTHCH:  cpu time      0.3384: real time      0.3405
     LOOP+:  cpu time     11.2347: real time     11.3509


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8826: real time      3.9072
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0138: real time      4.0392

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2544484E-01  (-0.3568436E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0538152 magnetization 

  free energy =  -0.180046573253E+04  energy without entropy=  -0.180046573253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0580
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.1908: real time      1.2020
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886128E-02  (-0.1967309E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0547006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.180046761865E+04  energy without entropy=  -0.180046761865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.4518: real time      1.4687
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0696: real time      2.0905

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5076168E-03  (-0.5024536E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0553580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532  0.6532

  free energy =  -0.180046812627E+04  energy without entropy=  -0.180046812627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3566: real time      0.3588
  RMM-DIIS:  cpu time      1.0438: real time      1.0510
    ORTHCH:  cpu time      0.1352: real time      0.1359
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.6101: real time      1.6218

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3597542E-04  (-0.5600526E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0553580 magnetization 

  free energy =  -0.180046816225E+04  energy without entropy=  -0.180046816225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0671: real time      0.0674
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6795: real time      0.6835
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46816225 eV

  energy  without entropy=    -1800.46816225  energy(sigma->0) =    -1800.46816225
 
 d Force = 0.2753067E-01[-0.231E-01, 0.782E-01]  d Energy = 0.2783650E-01-0.306E-03
 d Force = 0.1137695E+01[ 0.899E+00, 0.138E+01]  d Ewald  = 0.1137803E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.726604    1.013220
  FORCE total and by dimension   17.549489    2.560785
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.468162  see above
  kinetic energy EKIN   =        11.189874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.278288 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3414: real time      0.3587
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135969.26 KBytes
  max/ min on nodes  :       6996.02       4329.39

    ORTHCH:  cpu time      0.3363: real time      0.3383
     LOOP+:  cpu time     11.2230: real time     11.3257


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7686: real time      3.7920
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8968: real time      3.9210

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2070666E-01  (-0.3895373E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0559777 magnetization 

  free energy =  -0.180048883293E+04  energy without entropy=  -0.180048883293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3534: real time      0.3556
  RMM-DIIS:  cpu time      1.1894: real time      1.1987
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8280

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1997495E-02  (-0.2096095E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0562602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.180049083042E+04  energy without entropy=  -0.180049083042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4269: real time      1.4371
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0461: real time      2.0600

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5400119E-03  (-0.5332911E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0565439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062  0.7062

  free energy =  -0.180049137044E+04  energy without entropy=  -0.180049137043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0822
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3513: real time      0.3535
  RMM-DIIS:  cpu time      1.0325: real time      1.0398
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5965: real time      1.6276

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3659591E-04  (-0.6185650E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0565439 magnetization 

  free energy =  -0.180049140703E+04  energy without entropy=  -0.180049140703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6763: real time      0.6804
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49140703 eV

  energy  without entropy=    -1800.49140703  energy(sigma->0) =    -1800.49140703
 
 d Force = 0.2294720E-01[-0.284E-01, 0.743E-01]  d Energy = 0.2324479E-01-0.298E-03
 d Force = 0.1134071E+01[ 0.895E+00, 0.137E+01]  d Ewald  = 0.1134198E+01-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.688603    1.011450
  FORCE total and by dimension   17.518826    2.524368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.491407  see above
  kinetic energy EKIN   =        11.212700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.278707 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.272
 mean temperature <T/S>/<1/S>  :   287.272

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3494: real time      0.3693
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135969.76 KBytes
  max/ min on nodes  :       6996.38       4329.09

    ORTHCH:  cpu time      0.3344: real time      0.3362
     LOOP+:  cpu time     11.0924: real time     11.2062


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9912: real time      4.0161
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1214: real time      4.1473

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1407870E-01  (-0.2980128E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0567716 magnetization 

  free energy =  -0.180050544913E+04  energy without entropy=  -0.180050544913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3540: real time      0.3561
  RMM-DIIS:  cpu time      1.1924: real time      1.2013
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8290

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1808084E-02  (-0.1910301E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0577239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966

  free energy =  -0.180050725722E+04  energy without entropy=  -0.180050725721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.4286: real time      1.4384
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0513: real time      2.0648

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4922198E-03  (-0.4873290E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0584285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320  0.7320

  free energy =  -0.180050774944E+04  energy without entropy=  -0.180050774943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3533: real time      0.3556
  RMM-DIIS:  cpu time      1.0089: real time      1.0163
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5726: real time      1.5834

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3186684E-04  (-0.5752939E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0584285 magnetization 

  free energy =  -0.180050778130E+04  energy without entropy=  -0.180050778130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7200: real time      0.7242
    FORCOR:  cpu time      0.1165: real time      0.1169
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50778130 eV

  energy  without entropy=    -1800.50778130  energy(sigma->0) =    -1800.50778130
 
 d Force = 0.1608081E-01[-0.359E-01, 0.681E-01]  d Energy = 0.1637427E-01-0.293E-03
 d Force = 0.1127067E+01[ 0.888E+00, 0.137E+01]  d Ewald  = 0.1127214E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.641317    1.010708
  FORCE total and by dimension   17.505973    2.478864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.507781  see above
  kinetic energy EKIN   =        11.228696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.279085 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3280: real time      0.3901
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135979.62 KBytes
  max/ min on nodes  :       6995.88       4330.02

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.3171: real time     11.4559


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.9272: real time      4.0236
       DOS:  cpu time      0.0064: real time      0.0064
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0603: real time      4.1577

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5762559E-02  (-0.2680104E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0597237 magnetization 

  free energy =  -0.180051351200E+04  energy without entropy=  -0.180051351197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3521: real time      0.3572
  RMM-DIIS:  cpu time      1.2277: real time      1.2372
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8498: real time      1.8658

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1618433E-02  (-0.1699639E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0599557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.180051513043E+04  energy without entropy=  -0.180051513041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3534: real time      0.3556
  RMM-DIIS:  cpu time      1.4289: real time      1.4392
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0512: real time      2.0653

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4270323E-03  (-0.4236791E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0602334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6993
  0.6993  0.6993

  free energy =  -0.180051555746E+04  energy without entropy=  -0.180051555744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1011: real time      0.1024
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      1.0051: real time      1.0120
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6176

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2967226E-04  (-0.4942118E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0602334 magnetization 

  free energy =  -0.180051558713E+04  energy without entropy=  -0.180051558711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0586
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6842
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51558713 eV

  energy  without entropy=    -1800.51558711  energy(sigma->0) =    -1800.51558712
 
 d Force = 0.7523361E-02[-0.449E-01, 0.599E-01]  d Energy = 0.7805830E-02-0.282E-03
 d Force = 0.1118737E+01[ 0.880E+00, 0.136E+01]  d Ewald  = 0.1118910E+01-0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.587850    1.011308
  FORCE total and by dimension   17.516361    2.426950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.515587  see above
  kinetic energy EKIN   =        11.236184
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.279403 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3464: real time      0.3600
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135983.91 KBytes
  max/ min on nodes  :       6996.23       4332.48

    ORTHCH:  cpu time      0.3402: real time      0.3421
     LOOP+:  cpu time     11.2892: real time     11.4841


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.7763: real time      3.8007
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9124: real time      3.9376

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3898883E-02  (-0.2105404E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0616206 magnetization 

  free energy =  -0.180051165858E+04  energy without entropy=  -0.180051165850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3520: real time      0.3541
  RMM-DIIS:  cpu time      1.1959: real time      1.2055
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0583: real time      0.0585
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8195: real time      1.8327

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1654743E-02  (-0.1724065E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0622145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.180051331332E+04  energy without entropy=  -0.180051331324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3429: real time      0.3451
  RMM-DIIS:  cpu time      1.4527: real time      1.4632
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0701: real time      0.0708
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0797: real time      2.0941

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.4797860E-03  (-0.4781376E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0626812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595  0.6595

  free energy =  -0.180051379311E+04  energy without entropy=  -0.180051379303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0953
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.4348: real time      0.4373
  RMM-DIIS:  cpu time      1.0317: real time      1.0390
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7238

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3153033E-04  (-0.4696106E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0626812 magnetization 

  free energy =  -0.180051382464E+04  energy without entropy=  -0.180051382456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7059: real time      0.7101
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51382464 eV

  energy  without entropy=    -1800.51382456  energy(sigma->0) =    -1800.51382460
 
 d Force =-0.2033967E-02[-0.547E-01, 0.507E-01]  d Energy =-0.1762496E-02-0.271E-03
 d Force = 0.1112027E+01[ 0.874E+00, 0.135E+01]  d Ewald  = 0.1112201E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.528125    1.013517
  FORCE total and by dimension   17.554632    2.368726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.513825  see above
  kinetic energy EKIN   =        11.234172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.279653 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3384: real time      0.3630
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135973.46 KBytes
  max/ min on nodes  :       6995.85       4333.09

    ORTHCH:  cpu time      0.3394: real time      0.3414
     LOOP+:  cpu time     11.2428: real time     11.3637


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.8344: real time      3.8586
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9626: real time      3.9877

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1367389E-01  (-0.2716908E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0646013 magnetization 

  free energy =  -0.180050011922E+04  energy without entropy=  -0.180050011895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.3525: real time      0.3547
  RMM-DIIS:  cpu time      1.1980: real time      1.2063
    ORTHCH:  cpu time      0.1561: real time      0.1568
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0861: real time      0.0864
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8685: real time      1.8822

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1762696E-02  (-0.1839886E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0648192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.180050188191E+04  energy without entropy=  -0.180050188164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3683: real time      0.3705
  RMM-DIIS:  cpu time      1.4397: real time      1.4504
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0772: real time      2.0915

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.5102457E-03  (-0.5069236E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0651018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574  0.6574

  free energy =  -0.180050239216E+04  energy without entropy=  -0.180050239189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3541
  RMM-DIIS:  cpu time      1.0044: real time      1.0117
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5651: real time      1.5774

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3613654E-04  (-0.5107604E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0651018 magnetization 

  free energy =  -0.180050242830E+04  energy without entropy=  -0.180050242803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7163: real time      0.7242
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50242830 eV

  energy  without entropy=    -1800.50242803  energy(sigma->0) =    -1800.50242816
 
 d Force =-0.1167106E-01[-0.643E-01, 0.410E-01]  d Energy =-0.1139634E-01-0.275E-03
 d Force = 0.1110015E+01[ 0.874E+00, 0.135E+01]  d Ewald  = 0.1110193E+01-0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.471245    1.017180
  FORCE total and by dimension   17.618078    2.304674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.502428  see above
  kinetic energy EKIN   =        11.222581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.279847 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3326: real time      0.3816
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135968.91 KBytes
  max/ min on nodes  :       6995.97       4332.03

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.2139: real time     11.3493


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.9537: real time      3.9790
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0814: real time      4.1075

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2231850E-01  (-0.3810998E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0670462 magnetization 

  free energy =  -0.180048007366E+04  energy without entropy=  -0.180048007282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      1.1947: real time      1.2039
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8168: real time      1.8297

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1766140E-02  (-0.1836405E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0674805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.180048183980E+04  energy without entropy=  -0.180048183893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0598
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4242: real time      1.4347
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0458: real time      2.0604

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4297373E-03  (-0.4256847E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0678819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242  0.6242

  free energy =  -0.180048226954E+04  energy without entropy=  -0.180048226868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.0018: real time      1.0093
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5647: real time      1.5756

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3632347E-04  (-0.5039909E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0678819 magnetization 

  free energy =  -0.180048230586E+04  energy without entropy=  -0.180048230502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6776: real time      0.6817
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.48230586 eV

  energy  without entropy=    -1800.48230502  energy(sigma->0) =    -1800.48230544
 
 d Force =-0.2044453E-01[-0.729E-01, 0.320E-01]  d Energy =-0.2012243E-01-0.322E-03
 d Force = 0.1116172E+01[ 0.882E+00, 0.135E+01]  d Ewald  = 0.1116362E+01-0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.458051    1.022194
  FORCE total and by dimension   17.704917    2.235737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.482306  see above
  kinetic energy EKIN   =        11.202275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280031 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3311: real time      0.3831
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135974.23 KBytes
  max/ min on nodes  :       6997.02       4335.13

    ORTHCH:  cpu time      0.3399: real time      0.3421
     LOOP+:  cpu time     11.2080: real time     11.3555


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.9923: real time      4.0177
       DOS:  cpu time      0.0040: real time      0.0041
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1245: real time      4.1508

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2924211E-01  (-0.2316092E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0704946 magnetization 

  free energy =  -0.180045302743E+04  energy without entropy=  -0.180045302502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0931
    SETDIJ:  cpu time      0.0233: real time      0.0234
    EDDIAG:  cpu time      0.3841: real time      0.3863
  RMM-DIIS:  cpu time      1.2542: real time      1.2635
    ORTHCH:  cpu time      0.1364: real time      0.1370
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9526: real time      1.9656

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537731E-02  (-0.1603270E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0704191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5489
  0.5489

  free energy =  -0.180045456516E+04  energy without entropy=  -0.180045456269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3485: real time      0.3509
  RMM-DIIS:  cpu time      1.4354: real time      1.4470
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.0518: real time      2.0673

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4277787E-03  (-0.4291504E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0704494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5967
  0.5967  0.5967

  free energy =  -0.180045499294E+04  energy without entropy=  -0.180045499050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3520: real time      0.3542
  RMM-DIIS:  cpu time      0.9748: real time      0.9816
    ORTHCH:  cpu time      0.1354: real time      0.1360
       DOS:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.5390: real time      1.5491

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2627080E-04  (-0.4360849E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0704494 magnetization 

  free energy =  -0.180045501921E+04  energy without entropy=  -0.180045501681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6778: real time      0.6819
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45501921 eV

  energy  without entropy=    -1800.45501681  energy(sigma->0) =    -1800.45501801
 
 d Force =-0.2755427E-01[-0.796E-01, 0.245E-01]  d Energy =-0.2728665E-01-0.268E-03
 d Force = 0.1133635E+01[ 0.903E+00, 0.136E+01]  d Ewald  = 0.1133819E+01-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     2.445638    1.028474
  FORCE total and by dimension   17.813688    2.164904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.455019  see above
  kinetic energy EKIN   =        11.174915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280104 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3308: real time      0.3814
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135967.04 KBytes
  max/ min on nodes  :       6997.46       4336.76

    ORTHCH:  cpu time      0.3372: real time      0.3391
     LOOP+:  cpu time     11.3652: real time     11.5071


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8421: real time      3.8661
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9717: real time      3.9967

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3377234E-01  (-0.2959728E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0726590 magnetization 

  free energy =  -0.180042122059E+04  energy without entropy=  -0.180042121452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.2289: real time      1.2402
    ORTHCH:  cpu time      0.1384: real time      0.1389
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0714: real time      0.0718
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.8689: real time      1.8837

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1652211E-02  (-0.1776899E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0730722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.5879

  free energy =  -0.180042287281E+04  energy without entropy=  -0.180042286656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0694
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3528: real time      0.3549
  RMM-DIIS:  cpu time      1.4218: real time      1.4323
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0545: real time      2.0686

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4156993E-03  (-0.4161233E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0734595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  0.7832  0.7832

  free energy =  -0.180042328850E+04  energy without entropy=  -0.180042328236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0676
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.4116: real time      0.4139
  RMM-DIIS:  cpu time      1.0169: real time      1.0242
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6492: real time      1.6600

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.1927486E-04  (-0.5435740E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0734595 magnetization 

  free energy =  -0.180042330778E+04  energy without entropy=  -0.180042330177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.6808: real time      0.6850
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42330778 eV

  energy  without entropy=    -1800.42330177  energy(sigma->0) =    -1800.42330477
 
 d Force =-0.3205672E-01[-0.835E-01, 0.194E-01]  d Energy =-0.3171143E-01-0.345E-03
 d Force = 0.1165187E+01[ 0.938E+00, 0.139E+01]  d Ewald  = 0.1165372E+01-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.540150    1.035594
  FORCE total and by dimension   17.937009    2.216882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.423308  see above
  kinetic energy EKIN   =        11.143100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280208 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3315: real time      0.3849
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135968.79 KBytes
  max/ min on nodes  :       6995.62       4339.34

    ORTHCH:  cpu time      0.3411: real time      0.3430
     LOOP+:  cpu time     11.2496: real time     11.3935


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.6864: real time      3.7095
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8140: real time      3.8381

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.3476989E-01  (-0.2249618E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0763133 magnetization 

  free energy =  -0.180038851861E+04  energy without entropy=  -0.180038850540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0976: real time      0.0981
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.1866: real time      1.1975
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8472: real time      1.8617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1498470E-02  (-0.1590850E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0761774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5766
  0.5766

  free energy =  -0.180039001708E+04  energy without entropy=  -0.180039000344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.4291: real time      1.4392
    ORTHCH:  cpu time      0.1363: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0484: real time      2.0650

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3912767E-03  (-0.3917576E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0761721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  0.7435  0.7435

  free energy =  -0.180039040836E+04  energy without entropy=  -0.180039039483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3684: real time      0.3706
  RMM-DIIS:  cpu time      0.9966: real time      1.0038
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0034: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5889

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2450023E-04  (-0.4988976E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0761721 magnetization 

  free energy =  -0.180039043286E+04  energy without entropy=  -0.180039041958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6799: real time      0.6839
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39043286 eV

  energy  without entropy=    -1800.39041958  energy(sigma->0) =    -1800.39042622
 
 d Force =-0.3314316E-01[-0.837E-01, 0.174E-01]  d Energy =-0.3287492E-01-0.268E-03
 d Force = 0.1212526E+01[ 0.989E+00, 0.144E+01]  d Ewald  = 0.1212695E+01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.683936    1.043149
  FORCE total and by dimension   18.067871    2.277047
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.390433  see above
  kinetic energy EKIN   =        11.110231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280202 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3309: real time      0.3873
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135968.21 KBytes
  max/ min on nodes  :       6995.59       4339.25

    ORTHCH:  cpu time      0.4236: real time      0.4259
     LOOP+:  cpu time     11.0739: real time     11.2389


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0738
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9672: real time      3.9958
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.1109: real time      4.1404

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3192144E-01  (-0.2841352E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0788343 magnetization 

  free energy =  -0.180035848692E+04  energy without entropy=  -0.180035846114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3508: real time      0.3541
  RMM-DIIS:  cpu time      1.1888: real time      1.1998
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535847E-02  (-0.1610611E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0789641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991

  free energy =  -0.180036002277E+04  energy without entropy=  -0.180035999688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3445: real time      0.3467
  RMM-DIIS:  cpu time      1.4209: real time      1.4391
    ORTHCH:  cpu time      0.1399: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0367: real time      2.0586

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3718871E-03  (-0.3701410E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0791884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022  0.7022

  free energy =  -0.180036039465E+04  energy without entropy=  -0.180036036909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0615
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.0255: real time      1.0326
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5855: real time      1.5975

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2526938E-04  (-0.4641916E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0791884 magnetization 

  free energy =  -0.180036041992E+04  energy without entropy=  -0.180036039450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6787: real time      0.6830
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36041992 eV

  energy  without entropy=    -1800.36039450  energy(sigma->0) =    -1800.36040721
 
 d Force =-0.3031683E-01[-0.800E-01, 0.194E-01]  d Energy =-0.3001293E-01-0.304E-03
 d Force = 0.1276046E+01[ 0.106E+01, 0.150E+01]  d Ewald  = 0.1276205E+01-0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.806645    1.050504
  FORCE total and by dimension   18.195270    2.324181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.360420  see above
  kinetic energy EKIN   =        11.080201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280219 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.3427: real time      0.3599
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135951.31 KBytes
  max/ min on nodes  :       6993.57       4340.10

    ORTHCH:  cpu time      0.3392: real time      0.3411
     LOOP+:  cpu time     11.2575: real time     11.3751


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      3.9221: real time      3.9479
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0841: real time      0.0844
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      4.0823: real time      4.1090

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2493729E-01  (-0.2315308E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0819889 magnetization 

  free energy =  -0.180033545736E+04  energy without entropy=  -0.180033541548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0641
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3614: real time      0.3636
  RMM-DIIS:  cpu time      1.1979: real time      1.2062
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8328: real time      1.8459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1576134E-02  (-0.1638108E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0817988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694

  free energy =  -0.180033703350E+04  energy without entropy=  -0.180033699108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3511: real time      0.3533
  RMM-DIIS:  cpu time      1.4376: real time      1.4484
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0591: real time      2.0736

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4367763E-03  (-0.4323929E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0817948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661  0.6661

  free energy =  -0.180033747028E+04  energy without entropy=  -0.180033742808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      0.9705: real time      0.9775
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0046: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.5306: real time      1.5409

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3335966E-04  (-0.4548182E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0817948 magnetization 

  free energy =  -0.180033750364E+04  energy without entropy=  -0.180033746165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6797: real time      0.6838
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.33750364 eV

  energy  without entropy=    -1800.33746165  energy(sigma->0) =    -1800.33748264
 
 d Force =-0.2317319E-01[-0.717E-01, 0.254E-01]  d Energy =-0.2291629E-01-0.257E-03
 d Force = 0.1354489E+01[ 0.114E+01, 0.157E+01]  d Ewald  = 0.1354639E+01-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.906238    1.057080
  FORCE total and by dimension   18.309166    2.357939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.337504  see above
  kinetic energy EKIN   =        11.057304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280200 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   288.985
 mean temperature <T/S>/<1/S>  :   288.985

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3373: real time      0.4109
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135947.45 KBytes
  max/ min on nodes  :       6988.42       4343.10

    ORTHCH:  cpu time      0.3328: real time      0.3346
     LOOP+:  cpu time     11.2072: real time     11.3570


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.7955: real time      3.8204
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9255: real time      3.9513

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1367190E-01  (-0.2980700E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0841310 magnetization 

  free energy =  -0.180032379837E+04  energy without entropy=  -0.180032373873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0779
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3507
  RMM-DIIS:  cpu time      1.1885: real time      1.1966
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8218: real time      1.8359

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1673257E-02  (-0.1752199E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0842281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7002
  0.7002

  free energy =  -0.180032547163E+04  energy without entropy=  -0.180032541111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.4515: real time      1.4621
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0695: real time      2.0839

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4084276E-03  (-0.4035551E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0844289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482  0.6482

  free energy =  -0.180032588005E+04  energy without entropy=  -0.180032581988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0997
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3452: real time      0.3472
  RMM-DIIS:  cpu time      1.0164: real time      1.0234
    ORTHCH:  cpu time      0.1384: real time      0.1398
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6224

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3462314E-04  (-0.4911651E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0844289 magnetization 

  free energy =  -0.180032591468E+04  energy without entropy=  -0.180032585459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6791: real time      0.6832
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32591468 eV

  energy  without entropy=    -1800.32585459  energy(sigma->0) =    -1800.32588464
 
 d Force =-0.1183174E-01[-0.596E-01, 0.359E-01]  d Energy =-0.1158896E-01-0.243E-03
 d Force = 0.1444542E+01[ 0.123E+01, 0.166E+01]  d Ewald  = 0.1444677E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.981060    1.062117
  FORCE total and by dimension   18.396414    2.375749
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.325915  see above
  kinetic energy EKIN   =        11.045710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280204 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3275: real time      0.4166
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135942.93 KBytes
  max/ min on nodes  :       6988.18       4341.72

    ORTHCH:  cpu time      0.3386: real time      0.3407
     LOOP+:  cpu time     11.1224: real time     11.2907


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8839: real time      3.9087
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0125: real time      4.0381

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1469419E-02  (-0.2161852E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0868157 magnetization 

  free energy =  -0.180032734947E+04  energy without entropy=  -0.180032727424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3444: real time      0.3465
  RMM-DIIS:  cpu time      1.2554: real time      1.2683
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8707: real time      1.8871

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446528E-02  (-0.1496767E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0866776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6070
  0.6070

  free energy =  -0.180032879600E+04  energy without entropy=  -0.180032871988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4314: real time      1.4413
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0507: real time      2.0642

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3695613E-03  (-0.3680784E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0866468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956  0.5956

  free energy =  -0.180032916556E+04  energy without entropy=  -0.180032908941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3465: real time      0.3486
  RMM-DIIS:  cpu time      1.0376: real time      1.0459
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5950: real time      1.6067

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.2794308E-04  (-0.3950450E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0866468 magnetization 

  free energy =  -0.180032919351E+04  energy without entropy=  -0.180032911745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6766: real time      0.6862
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32919351 eV

  energy  without entropy=    -1800.32911745  energy(sigma->0) =    -1800.32915548
 
 d Force = 0.2975583E-02[-0.440E-01, 0.500E-01]  d Energy = 0.3278828E-02-0.303E-03
 d Force = 0.1540889E+01[ 0.133E+01, 0.176E+01]  d Ewald  = 0.1541013E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.030031    1.064956
  FORCE total and by dimension   18.445573    2.499506
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.329194  see above
  kinetic energy EKIN   =        11.048855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280339 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3458: real time      0.3594
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135942.62 KBytes
  max/ min on nodes  :       6987.71       4344.55

    ORTHCH:  cpu time      0.3411: real time      0.3429
     LOOP+:  cpu time     11.2429: real time     11.3714


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0815
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.7781: real time      3.8031
       DOS:  cpu time      0.0078: real time      0.0078
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9359: real time      3.9619

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1853600E-01  (-0.2546969E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0883454 magnetization 

  free energy =  -0.180034770156E+04  energy without entropy=  -0.180034761691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.1946: real time      1.2030
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8095: real time      1.8223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1548749E-02  (-0.1644243E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0886598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5811
  0.5811

  free energy =  -0.180034925031E+04  energy without entropy=  -0.180034916550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.4159: real time      1.4262
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0335: real time      2.0475

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3828237E-03  (-0.3839587E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0889312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165  0.7165

  free energy =  -0.180034963313E+04  energy without entropy=  -0.180034954850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0959
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3441: real time      0.3462
  RMM-DIIS:  cpu time      0.9837: real time      0.9918
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0047: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.5751: real time      1.5866

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1764439E-04  (-0.4826859E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0889312 magnetization 

  free energy =  -0.180034965078E+04  energy without entropy=  -0.180034956573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0563
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6766: real time      0.6807
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34965078 eV

  energy  without entropy=    -1800.34956573  energy(sigma->0) =    -1800.34960825
 
 d Force = 0.2021533E-01[-0.264E-01, 0.669E-01]  d Energy = 0.2045727E-01-0.242E-03
 d Force = 0.1636282E+01[ 0.142E+01, 0.185E+01]  d Ewald  = 0.1636415E+01-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.052948    1.064875
  FORCE total and by dimension   18.444172    2.750680
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.349651  see above
  kinetic energy EKIN   =        11.069144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280507 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3292: real time      0.3947
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.07 KBytes
  max/ min on nodes  :       6987.38       4344.49

    ORTHCH:  cpu time      0.3379: real time      0.3398
     LOOP+:  cpu time     11.0482: real time     11.1933


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.0823: real time      4.1117
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.2107: real time      4.2411

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3670348E-01  (-0.2523297E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0907982 magnetization 

  free energy =  -0.180038633661E+04  energy without entropy=  -0.180038625183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.2227: real time      1.2312
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8433: real time      1.8561

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1498747E-02  (-0.1590999E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0907138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552

  free energy =  -0.180038783536E+04  energy without entropy=  -0.180038775069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.4114: real time      1.4221
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0424

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3679284E-03  (-0.3680584E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0905971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  0.7743  0.7743

  free energy =  -0.180038820328E+04  energy without entropy=  -0.180038811851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      1.0046: real time      1.0131
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5648: real time      1.5766

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2174591E-04  (-0.4946082E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0905971 magnetization 

  free energy =  -0.180038822503E+04  energy without entropy=  -0.180038813995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6842
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38822503 eV

  energy  without entropy=    -1800.38813995  energy(sigma->0) =    -1800.38818249
 
 d Force = 0.3830162E-01[-0.845E-02, 0.850E-01]  d Energy = 0.3857425E-01-0.273E-03
 d Force = 0.1721808E+01[ 0.150E+01, 0.194E+01]  d Ewald  = 0.1721954E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.132123    1.061547
  FORCE total and by dimension   18.386530    2.927420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.388225  see above
  kinetic energy EKIN   =        11.107406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.280819 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3291: real time      0.3830
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135929.19 KBytes
  max/ min on nodes  :       6987.08       4344.37

    ORTHCH:  cpu time      0.3386: real time      0.3405
     LOOP+:  cpu time     11.3506: real time     11.5052


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.8941: real time      3.9192
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0232: real time      4.0492

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5394879E-01  (-0.2138692E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0914768 magnetization 

  free energy =  -0.180044215207E+04  energy without entropy=  -0.180044207630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3462: real time      0.3483
  RMM-DIIS:  cpu time      1.2139: real time      1.2234
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8295: real time      1.8430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1417251E-02  (-0.1513827E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0920225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  0.5591

  free energy =  -0.180044356932E+04  energy without entropy=  -0.180044349437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3420: real time      0.3442
  RMM-DIIS:  cpu time      1.5246: real time      1.5573
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1344: real time      2.1709

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3675301E-03  (-0.3689767E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0924227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.180044393685E+04  energy without entropy=  -0.180044386181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.3502: real time      0.3523
  RMM-DIIS:  cpu time      0.9771: real time      0.9841
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5406: real time      1.5515

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1255134E-04  (-0.4397723E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0924227 magnetization 

  free energy =  -0.180044394941E+04  energy without entropy=  -0.180044387346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44394941 eV

  energy  without entropy=    -1800.44387346  energy(sigma->0) =    -1800.44391143
 
 d Force = 0.5543684E-01[ 0.816E-02, 0.103E+00]  d Energy = 0.5572438E-01-0.288E-03
 d Force = 0.1787812E+01[ 0.156E+01, 0.201E+01]  d Ewald  = 0.1787969E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.169095    1.054837
  FORCE total and by dimension   18.270319    3.020315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.443949  see above
  kinetic energy EKIN   =        11.162688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.281262 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3442: real time      0.3594
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135919.70 KBytes
  max/ min on nodes  :       6982.72       4342.88

    ORTHCH:  cpu time      0.3368: real time      0.3386
     LOOP+:  cpu time     11.2407: real time     11.3964


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8150: real time      3.8411
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9471: real time      3.9741

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6797807E-01  (-0.2568875E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0932157 magnetization 

  free energy =  -0.180051191492E+04  energy without entropy=  -0.180051185480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3455: real time      0.3483
  RMM-DIIS:  cpu time      1.1953: real time      1.2045
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8129: real time      1.8264

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1594281E-02  (-0.1664085E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0935546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5909
  0.5909

  free energy =  -0.180051350920E+04  energy without entropy=  -0.180051344884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3468: real time      0.3489
  RMM-DIIS:  cpu time      1.4385: real time      1.4487
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0554: real time      2.0692

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4049483E-03  (-0.4006719E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0937114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097  0.7097

  free energy =  -0.180051391415E+04  energy without entropy=  -0.180051385345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0790
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      0.9984: real time      1.0056
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5614: real time      1.5870

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3092700E-04  (-0.4835707E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0937114 magnetization 

  free energy =  -0.180051394508E+04  energy without entropy=  -0.180051388413E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7145: real time      0.7193
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0630: real time      0.0631
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51394508 eV

  energy  without entropy=    -1800.51388413  energy(sigma->0) =    -1800.51391460
 
 d Force = 0.6965428E-01[ 0.212E-01, 0.118E+00]  d Energy = 0.6999567E-01-0.341E-03
 d Force = 0.1825187E+01[ 0.159E+01, 0.206E+01]  d Ewald  = 0.1825357E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1115: real time      0.1120


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.129961    1.045097
  FORCE total and by dimension   18.101607    3.022409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.513945  see above
  kinetic energy EKIN   =        11.232083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.281862 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3470: real time      0.3615
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135919.30 KBytes
  max/ min on nodes  :       6982.98       4345.03

    ORTHCH:  cpu time      0.3393: real time      0.3411
     LOOP+:  cpu time     11.1752: real time     11.2823


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      4.7157: real time      4.7441
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.8494: real time      4.8786

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7764752E-01  (-0.2386318E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0936736 magnetization 

  free energy =  -0.180059156167E+04  energy without entropy=  -0.180059151768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0998: real time      0.1003
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3445: real time      0.3467
  RMM-DIIS:  cpu time      1.1943: real time      1.2029
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8473: real time      1.8595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1571847E-02  (-0.1650156E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0945420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080

  free energy =  -0.180059313352E+04  energy without entropy=  -0.180059309027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.4722: real time      1.4825
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0893: real time      2.1030

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4162791E-03  (-0.4092129E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0950880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784  0.6784

  free energy =  -0.180059354980E+04  energy without entropy=  -0.180059350631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3462: real time      0.3485
  RMM-DIIS:  cpu time      0.9876: real time      0.9952
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5463: real time      1.5573

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3284466E-04  (-0.4616703E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0950880 magnetization 

  free energy =  -0.180059358264E+04  energy without entropy=  -0.180059353867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.59358264 eV

  energy  without entropy=    -1800.59353867  energy(sigma->0) =    -1800.59356066
 
 d Force = 0.7929373E-01[ 0.295E-01, 0.129E+00]  d Energy = 0.7963756E-01-0.344E-03
 d Force = 0.1826129E+01[ 0.158E+01, 0.207E+01]  d Ewald  = 0.1826306E+01-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.014178    1.033321
  FORCE total and by dimension   17.897641    2.935203
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.593583  see above
  kinetic energy EKIN   =        11.311045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.282538 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3292: real time      0.3839
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135919.26 KBytes
  max/ min on nodes  :       6982.09       4346.36

    ORTHCH:  cpu time      0.3869: real time      0.3897
     LOOP+:  cpu time     12.0812: real time     12.2160


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.0146: real time      4.0397
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1487: real time      4.1746

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8142587E-01  (-0.2339943E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0949762 magnetization 

  free energy =  -0.180067497567E+04  energy without entropy=  -0.180067494681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.1921: real time      1.2011
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8123: real time      1.8251

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619941E-02  (-0.1682769E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0956679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243

  free energy =  -0.180067659561E+04  energy without entropy=  -0.180067656696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3476: real time      0.3497
  RMM-DIIS:  cpu time      1.4291: real time      1.4392
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0464: real time      2.0602

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4195483E-03  (-0.4128196E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0960768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6494
  0.6494  0.6494

  free energy =  -0.180067701516E+04  energy without entropy=  -0.180067698631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0763
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3467: real time      0.3490
  RMM-DIIS:  cpu time      0.9795: real time      0.9882
    ORTHCH:  cpu time      0.1397: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5534: real time      1.5663

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.3592698E-04  (-0.4456256E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0960768 magnetization 

  free energy =  -0.180067705109E+04  energy without entropy=  -0.180067702210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6782: real time      0.6829
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67705109 eV

  energy  without entropy=    -1800.67702210  energy(sigma->0) =    -1800.67703659
 
 d Force = 0.8312076E-01[ 0.315E-01, 0.135E+00]  d Energy = 0.8346845E-01-0.348E-03
 d Force = 0.1785595E+01[ 0.153E+01, 0.204E+01]  d Ewald  = 0.1785770E+01-0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.824969    1.020449
  FORCE total and by dimension   17.674701    2.762627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.677051  see above
  kinetic energy EKIN   =        11.393799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.283252 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3455: real time      0.3591
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135927.77 KBytes
  max/ min on nodes  :       6982.87       4346.75

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2777: real time     11.3955


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7660: real time      3.7905
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8966: real time      3.9219

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7866172E-01  (-0.2700063E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0958098 magnetization 

  free energy =  -0.180075567688E+04  energy without entropy=  -0.180075565970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3409: real time      0.3430
  RMM-DIIS:  cpu time      1.2453: real time      1.2535
    ORTHCH:  cpu time      0.1645: real time      0.1654
       DOS:  cpu time      0.0041: real time      0.0042
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9049: real time      1.9169

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1715748E-02  (-0.1773138E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0968155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.180075739263E+04  energy without entropy=  -0.180075737577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0798
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.3965: real time      0.3987
  RMM-DIIS:  cpu time      1.4619: real time      1.4721
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1501: real time      2.1642

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4283818E-03  (-0.4233485E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0973861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031  0.6031

  free energy =  -0.180075782101E+04  energy without entropy=  -0.180075780402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0833
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3462: real time      0.3487
  RMM-DIIS:  cpu time      0.9938: real time      1.0013
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5526: real time      1.5865

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3673373E-04  (-0.4823137E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0973861 magnetization 

  free energy =  -0.180075785774E+04  energy without entropy=  -0.180075784058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0566
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6792: real time      0.6833
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.75785774 eV

  energy  without entropy=    -1800.75784058  energy(sigma->0) =    -1800.75784916
 
 d Force = 0.8044000E-01[ 0.271E-01, 0.134E+00]  d Energy = 0.8080666E-01-0.367E-03
 d Force = 0.1701870E+01[ 0.144E+01, 0.196E+01]  d Ewald  = 0.1702037E+01-0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.716057    1.007691
  FORCE total and by dimension   17.453723    2.515008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.757858  see above
  kinetic energy EKIN   =        11.473885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.283973 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.3454: real time      0.3594
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135925.64 KBytes
  max/ min on nodes  :       6982.27       4346.65

    ORTHCH:  cpu time      0.3391: real time      0.3410
     LOOP+:  cpu time     11.2197: real time     11.3314


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.9032: real time      3.9277
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0327: real time      4.0580

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6980724E-01  (-0.2778944E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0977849 magnetization 

  free energy =  -0.180082762824E+04  energy without entropy=  -0.180082761896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0616
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3467: real time      0.3491
  RMM-DIIS:  cpu time      1.1899: real time      1.1979
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8081: real time      1.8218

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637470E-02  (-0.1700206E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0981417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5427
  0.5427

  free energy =  -0.180082926571E+04  energy without entropy=  -0.180082925645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.4290: real time      1.4431
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0468: real time      2.0646

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3859740E-03  (-0.3837032E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0982982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594  0.6594

  free energy =  -0.180082965169E+04  energy without entropy=  -0.180082964237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3408: real time      0.3430
  RMM-DIIS:  cpu time      0.9962: real time      1.0031
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5486: real time      1.5589

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2741736E-04  (-0.4642517E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0982982 magnetization 

  free energy =  -0.180082967911E+04  energy without entropy=  -0.180082966975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0388: real time      0.0388
    FORNL :  cpu time      0.7241: real time      0.7282
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.82967911 eV

  energy  without entropy=    -1800.82966975  energy(sigma->0) =    -1800.82967443
 
 d Force = 0.7147202E-01[ 0.164E-01, 0.127E+00]  d Energy = 0.7182136E-01-0.349E-03
 d Force = 0.1577229E+01[ 0.131E+01, 0.185E+01]  d Ewald  = 0.1577369E+01-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.596184    0.996627
  FORCE total and by dimension   17.262077    2.264154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.829679  see above
  kinetic energy EKIN   =        11.545062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.284617 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.796
 mean temperature <T/S>/<1/S>  :   290.796

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3394: real time      0.4184
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135926.80 KBytes
  max/ min on nodes  :       6982.24       4347.07

    ORTHCH:  cpu time      0.3370: real time      0.3389
     LOOP+:  cpu time     11.1885: real time     11.3469


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7563: real time      3.7816
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8849: real time      3.9110

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5553575E-01  (-0.2017668E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0981919 magnetization 

  free energy =  -0.180088518743E+04  energy without entropy=  -0.180088518284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.1930: real time      1.2014
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8269

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1759498E-02  (-0.1841114E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0991278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.4953

  free energy =  -0.180088694693E+04  energy without entropy=  -0.180088694249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.4342: real time      1.4449
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0558: real time      2.0703

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4987455E-03  (-0.5009115E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0996785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6943
  0.6943  0.6943

  free energy =  -0.180088744568E+04  energy without entropy=  -0.180088744120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      0.9995: real time      1.0066
    ORTHCH:  cpu time      0.1368: real time      0.1374
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5704

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2253198E-04  (-0.5287503E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0996785 magnetization 

  free energy =  -0.180088746821E+04  energy without entropy=  -0.180088746362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6837: real time      0.6878
    FORCOR:  cpu time      0.1024: real time      0.1029
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.88746821 eV

  energy  without entropy=    -1800.88746362  energy(sigma->0) =    -1800.88746592
 
 d Force = 0.5739321E-01[ 0.128E-02, 0.114E+00]  d Energy = 0.5778910E-01-0.396E-03
 d Force = 0.1417656E+01[ 0.114E+01, 0.169E+01]  d Ewald  = 0.1417768E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.459666    0.988241
  FORCE total and by dimension   17.116840    2.190971
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.887468  see above
  kinetic energy EKIN   =        11.602257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.285211 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3306: real time      0.4045
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135921.02 KBytes
  max/ min on nodes  :       6981.33       4346.76

    ORTHCH:  cpu time      0.3365: real time      0.3389
     LOOP+:  cpu time     11.0205: real time     11.1707


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.9616: real time      3.9863
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0919: real time      4.1174

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3808144E-01  (-0.3374665E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1006011 magnetization 

  free energy =  -0.180092552712E+04  energy without entropy=  -0.180092552509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.1957: real time      1.2059
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8115: real time      1.8253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865048E-02  (-0.1951754E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1007037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5284
  0.5284

  free energy =  -0.180092739217E+04  energy without entropy=  -0.180092739015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3529: real time      0.3550
  RMM-DIIS:  cpu time      1.4199: real time      1.4301
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0412: real time      2.0551

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4450428E-03  (-0.4409852E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1006279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  0.7810  0.7810

  free energy =  -0.180092783721E+04  energy without entropy=  -0.180092783517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.0152: real time      1.0225
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5973: real time      1.6080

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2809339E-04  (-0.5938222E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1006279 magnetization 

  free energy =  -0.180092786530E+04  energy without entropy=  -0.180092786325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6791: real time      0.6833
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92786530 eV

  energy  without entropy=    -1800.92786325  energy(sigma->0) =    -1800.92786428
 
 d Force = 0.3998964E-01[-0.168E-01, 0.968E-01]  d Energy = 0.4039709E-01-0.407E-03
 d Force = 0.1232387E+01[ 0.954E+00, 0.151E+01]  d Ewald  = 0.1232458E+01-0.712E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0877


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.353231    0.983600
  FORCE total and by dimension   17.036446    2.212921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.927865  see above
  kinetic energy EKIN   =        11.642169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.285696 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3769: real time      0.4334
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.13 KBytes
  max/ min on nodes  :       6979.54       4346.55

    ORTHCH:  cpu time      0.3405: real time      0.3424
     LOOP+:  cpu time     11.2901: real time     11.4335


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8968: real time      3.9289
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0289: real time      4.0619

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1954350E-01  (-0.2621456E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1011343 magnetization 

  free energy =  -0.180094738071E+04  energy without entropy=  -0.180094737987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.1902: real time      1.1999
    ORTHCH:  cpu time      0.1829: real time      0.1836
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8549: real time      1.8684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1658003E-02  (-0.1728065E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1017724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166

  free energy =  -0.180094903872E+04  energy without entropy=  -0.180094903791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0729
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3432: real time      0.3454
  RMM-DIIS:  cpu time      1.4252: real time      1.4355
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0503: real time      2.0643

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4103614E-03  (-0.4060973E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1021402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045  0.7045

  free energy =  -0.180094944908E+04  energy without entropy=  -0.180094944826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3500: real time      0.3521
  RMM-DIIS:  cpu time      1.0011: real time      1.0081
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5613: real time      1.5717

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3302284E-04  (-0.4955039E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1021402 magnetization 

  free energy =  -0.180094948210E+04  energy without entropy=  -0.180094948126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6780: real time      0.6822
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94948210 eV

  energy  without entropy=    -1800.94948126  energy(sigma->0) =    -1800.94948168
 
 d Force = 0.2125825E-01[-0.356E-01, 0.781E-01]  d Energy = 0.2161680E-01-0.359E-03
 d Force = 0.1032629E+01[ 0.754E+00, 0.131E+01]  d Ewald  = 0.1032666E+01-0.376E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.388305    0.982637
  FORCE total and by dimension   17.019771    2.227996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.949482  see above
  kinetic energy EKIN   =        11.663476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286006 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.3293: real time      0.3839
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135942.41 KBytes
  max/ min on nodes  :       6981.06       4345.94

    ORTHCH:  cpu time      0.3372: real time      0.3390
     LOOP+:  cpu time     11.1914: real time     11.3514


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8323: real time      3.8563
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0553: real time      0.0557
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9609: real time      3.9859

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1398465E-02  (-0.2855174E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1031307 magnetization 

  free energy =  -0.180095084754E+04  energy without entropy=  -0.180095084722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0636
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.1948: real time      1.2029
    ORTHCH:  cpu time      0.1567: real time      0.1573
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8340: real time      1.8464

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1805778E-02  (-0.1874263E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1031899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396

  free energy =  -0.180095265332E+04  energy without entropy=  -0.180095265301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3483: real time      0.3507
  RMM-DIIS:  cpu time      1.4220: real time      1.4320
    ORTHCH:  cpu time      0.1413: real time      0.1419
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.0418: real time      2.0556

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4738975E-03  (-0.4697401E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1032461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.180095312722E+04  energy without entropy=  -0.180095312690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0809
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.0765: real time      1.0884
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6577: real time      1.6729

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.4083441E-04  (-0.5080564E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1032461 magnetization 

  free energy =  -0.180095316805E+04  energy without entropy=  -0.180095316773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.6807: real time      0.6848
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95316805 eV

  energy  without entropy=    -1800.95316773  energy(sigma->0) =    -1800.95316789
 
 d Force = 0.3331045E-02[-0.530E-01, 0.597E-01]  d Energy = 0.3685952E-02-0.355E-03
 d Force = 0.8303155E+00[ 0.555E+00, 0.111E+01]  d Ewald  = 0.8303184E+00-0.293E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.602900    0.985213
  FORCE total and by dimension   17.064396    2.284358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.953168  see above
  kinetic energy EKIN   =        11.666976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286192 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3492: real time      0.4056
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135942.72 KBytes
  max/ min on nodes  :       6979.12       4346.51

    ORTHCH:  cpu time      0.3950: real time      0.3972
     LOOP+:  cpu time     11.2708: real time     11.4256


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.7622: real time      3.7863
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8906: real time      3.9156

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1380108E-01  (-0.2652959E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1042613 magnetization 

  free energy =  -0.180093932613E+04  energy without entropy=  -0.180093932602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3462: real time      0.3483
  RMM-DIIS:  cpu time      1.1918: real time      1.2036
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8085: real time      1.8238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1756074E-02  (-0.1818011E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1046117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.7341

  free energy =  -0.180094108221E+04  energy without entropy=  -0.180094108210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3456: real time      0.3477
  RMM-DIIS:  cpu time      1.4750: real time      1.4950
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0907: real time      2.1143

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4496156E-03  (-0.4461762E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1048270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  0.6210  0.6210

  free energy =  -0.180094153182E+04  energy without entropy=  -0.180094153171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0687
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.3450: real time      0.3471
  RMM-DIIS:  cpu time      1.0059: real time      1.0130
    ORTHCH:  cpu time      0.1326: real time      0.1333
       DOS:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.5673: real time      1.5802

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4130724E-04  (-0.4943382E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1048270 magnetization 

  free energy =  -0.180094157313E+04  energy without entropy=  -0.180094157302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0564
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94157313 eV

  energy  without entropy=    -1800.94157302  energy(sigma->0) =    -1800.94157308
 
 d Force =-0.1192678E-01[-0.674E-01, 0.436E-01]  d Energy =-0.1159492E-01-0.332E-03
 d Force = 0.6371624E+00[ 0.367E+00, 0.907E+00]  d Ewald  = 0.6371382E+00 0.243E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.841361    0.990888
  FORCE total and by dimension   17.162687    2.328524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.941573  see above
  kinetic energy EKIN   =        11.655315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286258 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3428: real time      0.3646
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135934.72 KBytes
  max/ min on nodes  :       6977.88       4348.90

    ORTHCH:  cpu time      0.3824: real time      0.3845
     LOOP+:  cpu time     11.1139: real time     11.2435


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0689
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9326: real time      3.9712
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0678: real time      4.1175

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2445563E-01  (-0.2283585E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1064704 magnetization 

  free energy =  -0.180091707620E+04  energy without entropy=  -0.180091707616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.1951: real time      1.2034
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0582: real time      0.0584
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1604067E-02  (-0.1653761E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1060528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  0.5693

  free energy =  -0.180091868026E+04  energy without entropy=  -0.180091868023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3466: real time      0.3487
  RMM-DIIS:  cpu time      1.4274: real time      1.4376
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0434: real time      2.0570

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4332794E-03  (-0.4347705E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1057985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867  0.5867

  free energy =  -0.180091911354E+04  energy without entropy=  -0.180091911350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3486: real time      0.3508
  RMM-DIIS:  cpu time      0.9850: real time      0.9922
    ORTHCH:  cpu time      0.1379: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5439: real time      1.5560

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3207021E-04  (-0.4533998E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1057985 magnetization 

  free energy =  -0.180091914561E+04  energy without entropy=  -0.180091914557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6797: real time      0.6842
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91914561 eV

  energy  without entropy=    -1800.91914557  energy(sigma->0) =    -1800.91914559
 
 d Force =-0.2276101E-01[-0.768E-01, 0.313E-01]  d Energy =-0.2242752E-01-0.333E-03
 d Force = 0.4628556E+00[ 0.200E+00, 0.726E+00]  d Ewald  = 0.4628136E+00 0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.054828    0.998595
  FORCE total and by dimension   17.296180    2.343883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.919146  see above
  kinetic energy EKIN   =        11.632882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286264 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3332: real time      0.3873
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135943.95 KBytes
  max/ min on nodes  :       6976.83       4350.41

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     11.1774: real time     11.3376


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7574: real time      3.7814
       DOS:  cpu time      0.0054: real time      0.0055
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8914: real time      3.9162

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2955448E-01  (-0.2763596E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1069829 magnetization 

  free energy =  -0.180088955907E+04  energy without entropy=  -0.180088955905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0626
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3486: real time      0.3511
  RMM-DIIS:  cpu time      1.2199: real time      1.2286
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8391: real time      1.8541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523252E-02  (-0.1590904E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1070102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  0.4977

  free energy =  -0.180089108232E+04  energy without entropy=  -0.180089108231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.4886: real time      1.4992
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1063: real time      2.1205

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3672356E-03  (-0.3677642E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1070573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409  0.7409

  free energy =  -0.180089144956E+04  energy without entropy=  -0.180089144954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      0.9999: real time      1.0073
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5614: real time      1.5723

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.1993322E-04  (-0.4639320E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1070573 magnetization 

  free energy =  -0.180089146949E+04  energy without entropy=  -0.180089146947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6771: real time      0.6812
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.89146949 eV

  energy  without entropy=    -1800.89146947  energy(sigma->0) =    -1800.89146948
 
 d Force =-0.2797878E-01[-0.805E-01, 0.245E-01]  d Energy =-0.2767613E-01-0.303E-03
 d Force = 0.3141545E+00[ 0.599E-01, 0.568E+00]  d Ewald  = 0.3141092E+00 0.452E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.231555    1.006910
  FORCE total and by dimension   17.440185    2.325399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.891469  see above
  kinetic energy EKIN   =        11.605246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286224 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3292: real time      0.3906
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135948.44 KBytes
  max/ min on nodes  :       6976.25       4351.09

    ORTHCH:  cpu time      0.3356: real time      0.3376
     LOOP+:  cpu time     11.0907: real time     11.2478


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9082: real time      3.9334
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0397: real time      4.0659

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2894538E-01  (-0.2390602E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1088949 magnetization 

  free energy =  -0.180086250418E+04  energy without entropy=  -0.180086250417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0838
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3477: real time      0.3508
  RMM-DIIS:  cpu time      1.1955: real time      1.2041
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8406: real time      1.8537

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1408231E-02  (-0.1479368E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1080404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5021
  0.5021

  free energy =  -0.180086391241E+04  energy without entropy=  -0.180086391240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.4679: real time      1.4800
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0872: real time      2.1031

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3557341E-03  (-0.3586620E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1075415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650  0.7650

  free energy =  -0.180086426814E+04  energy without entropy=  -0.180086426814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3573: real time      0.3650
  RMM-DIIS:  cpu time      1.0034: real time      1.0105
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5733: real time      1.5895

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.1430909E-04  (-0.4248419E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1075415 magnetization 

  free energy =  -0.180086428245E+04  energy without entropy=  -0.180086428245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0604
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6864: real time      0.6906
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.86428245 eV

  energy  without entropy=    -1800.86428245  energy(sigma->0) =    -1800.86428245
 
 d Force =-0.2744816E-01[-0.785E-01, 0.236E-01]  d Energy =-0.2718704E-01-0.261E-03
 d Force = 0.1942812E+00[-0.513E-01, 0.440E+00]  d Ewald  = 0.1942359E+00 0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.364487    1.014832
  FORCE total and by dimension   17.577410    2.273275
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.864282  see above
  kinetic energy EKIN   =        11.578116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286166 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.3430: real time      0.3726
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135948.35 KBytes
  max/ min on nodes  :       6974.69       4352.29

    ORTHCH:  cpu time      0.3410: real time      0.3429
     LOOP+:  cpu time     11.2688: real time     11.4029


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7740: real time      3.7993
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9062: real time      3.9324

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2369374E-01  (-0.2736434E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1080888 magnetization 

  free energy =  -0.180084057440E+04  energy without entropy=  -0.180084057440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3512
  RMM-DIIS:  cpu time      1.1946: real time      1.2049
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8294

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1746283E-02  (-0.1798387E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1082994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5395
  0.5395

  free energy =  -0.180084232069E+04  energy without entropy=  -0.180084232068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.4192: real time      1.4393
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0375: real time      2.0613

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4853224E-03  (-0.4836914E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1083969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.180084280601E+04  energy without entropy=  -0.180084280601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.0029: real time      1.0099
    ORTHCH:  cpu time      0.1362: real time      0.1369
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5619: real time      1.5732

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3185985E-04  (-0.4996841E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1083969 magnetization 

  free energy =  -0.180084283787E+04  energy without entropy=  -0.180084283787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6787: real time      0.6831
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.84283787 eV

  energy  without entropy=    -1800.84283787  energy(sigma->0) =    -1800.84283787
 
 d Force =-0.2171523E-01[-0.716E-01, 0.281E-01]  d Energy =-0.2144459E-01-0.271E-03
 d Force = 0.1027307E+00[-0.135E+00, 0.340E+00]  d Ewald  = 0.1026981E+00 0.326E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.447964    1.021493
  FORCE total and by dimension   17.692784    2.310296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.842838  see above
  kinetic energy EKIN   =        11.556659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286179 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3473: real time      0.3603
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.84 KBytes
  max/ min on nodes  :       6974.15       4351.84

    ORTHCH:  cpu time      0.3370: real time      0.3388
     LOOP+:  cpu time     11.0375: real time     11.1379


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9923: real time      4.0217
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.1253: real time      4.1556

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1367563E-01  (-0.3283258E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1090502 magnetization 

  free energy =  -0.180082913037E+04  energy without entropy=  -0.180082913037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0819
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.1910: real time      1.1999
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8301: real time      1.8447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677486E-02  (-0.1733065E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1087139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035

  free energy =  -0.180083080786E+04  energy without entropy=  -0.180083080786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.4202: real time      1.4307
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0380: real time      2.0522

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4343850E-03  (-0.4253445E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1084552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723  0.6723

  free energy =  -0.180083124225E+04  energy without entropy=  -0.180083124225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3481: real time      0.3505
  RMM-DIIS:  cpu time      1.0012: real time      1.0083
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5716

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3984919E-04  (-0.4944437E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1084552 magnetization 

  free energy =  -0.180083128210E+04  energy without entropy=  -0.180083128209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.7413: real time      0.7455
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83128210 eV

  energy  without entropy=    -1800.83128209  energy(sigma->0) =    -1800.83128209
 
 d Force =-0.1179810E-01[-0.607E-01, 0.371E-01]  d Energy =-0.1155577E-01-0.242E-03
 d Force = 0.3550524E-01[-0.196E+00, 0.267E+00]  d Ewald  = 0.3548750E-01 0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.477608    1.025976
  FORCE total and by dimension   17.770430    2.405863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.831282  see above
  kinetic energy EKIN   =        11.545027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286255 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   300.521
 mean temperature <T/S>/<1/S>  :   300.521

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3464: real time      0.3668
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135943.93 KBytes
  max/ min on nodes  :       6974.38       4351.43

    ORTHCH:  cpu time      0.3393: real time      0.3412
     LOOP+:  cpu time     11.3347: real time     11.4380


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8111: real time      3.8383
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9397: real time      3.9679

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7832686E-03  (-0.3158316E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1081235 magnetization 

  free energy =  -0.180083045898E+04  energy without entropy=  -0.180083045898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0629
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.2490: real time      1.2576
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8669: real time      1.8814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1543063E-02  (-0.1625141E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1083168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675

  free energy =  -0.180083200204E+04  energy without entropy=  -0.180083200204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3452: real time      0.3473
  RMM-DIIS:  cpu time      1.4199: real time      1.4303
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0342: real time      2.0481

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3870908E-03  (-0.3807415E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1084427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5953
  0.5953  0.5953

  free energy =  -0.180083238913E+04  energy without entropy=  -0.180083238913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0661
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3479: real time      0.3528
  RMM-DIIS:  cpu time      0.9918: real time      0.9987
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5505: real time      1.5699

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3690417E-04  (-0.4415906E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1084427 magnetization 

  free energy =  -0.180083242604E+04  energy without entropy=  -0.180083242603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6785: real time      0.6827
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83242604 eV

  energy  without entropy=    -1800.83242603  energy(sigma->0) =    -1800.83242603
 
 d Force = 0.8948224E-03[-0.475E-01, 0.493E-01]  d Energy = 0.1143940E-02-0.249E-03
 d Force =-0.1407903E-01[-0.241E+00, 0.213E+00]  d Ewald  =-0.1407662E-01-0.240E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.449929    1.027888
  FORCE total and by dimension   17.803537    2.449875
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.832426  see above
  kinetic energy EKIN   =        11.545981
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286445 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3458: real time      0.3605
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135951.12 KBytes
  max/ min on nodes  :       6970.82       4351.98

    ORTHCH:  cpu time      0.3373: real time      0.3392
     LOOP+:  cpu time     11.1055: real time     11.2077


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.7546: real time      3.7795
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8849: real time      3.9106

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1287991E-01  (-0.2506377E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1076962 magnetization 

  free energy =  -0.180084526904E+04  energy without entropy=  -0.180084526904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.1973: real time      1.2080
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8326

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1431076E-02  (-0.1480933E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1076602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.180084670011E+04  energy without entropy=  -0.180084670011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0667
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3454: real time      0.3477
  RMM-DIIS:  cpu time      1.4232: real time      1.4339
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0371: real time      2.0595

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3712533E-03  (-0.3686512E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1076275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  0.5799  0.5799

  free energy =  -0.180084707137E+04  energy without entropy=  -0.180084707137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3914: real time      0.3937
  RMM-DIIS:  cpu time      0.9891: real time      0.9978
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5928: real time      1.6073

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3238153E-04  (-0.4104841E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1076275 magnetization 

  free energy =  -0.180084710375E+04  energy without entropy=  -0.180084710375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6806: real time      0.6845
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.84710375 eV

  energy  without entropy=    -1800.84710375  energy(sigma->0) =    -1800.84710375
 
 d Force = 0.1443353E-01[-0.341E-01, 0.630E-01]  d Energy = 0.1467771E-01-0.244E-03
 d Force =-0.5460125E-01[-0.280E+00, 0.171E+00]  d Ewald  =-0.5457612E-01-0.251E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0842


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.364770    1.027263
  FORCE total and by dimension   17.792715    2.441875
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.847104  see above
  kinetic energy EKIN   =        11.560362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.286742 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.4433: real time      0.4577
    FEWALD:  cpu time      0.0169: real time      0.0169

 real space projection operators:
  total allocation   :     135953.72 KBytes
  max/ min on nodes  :       6970.49       4352.45

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1571: real time     11.2668


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.7308: real time      3.7552
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8589: real time      3.8842

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2510972E-01  (-0.2410411E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1059562 magnetization 

  free energy =  -0.180087218109E+04  energy without entropy=  -0.180087218109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3500: real time      0.3527
  RMM-DIIS:  cpu time      1.1934: real time      1.2023
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8138: real time      1.8270

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1589768E-02  (-0.1679994E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1065728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992

  free energy =  -0.180087377086E+04  energy without entropy=  -0.180087377086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3476: real time      0.3498
  RMM-DIIS:  cpu time      1.4915: real time      1.5016
    ORTHCH:  cpu time      0.1359: real time      0.1366
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1089: real time      2.1227

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4559668E-03  (-0.4573700E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1069356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.7334  0.7334

  free energy =  -0.180087422682E+04  energy without entropy=  -0.180087422682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0975: real time      0.0980
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3464: real time      0.3485
  RMM-DIIS:  cpu time      1.0061: real time      1.0133
    ORTHCH:  cpu time      0.1417: real time      0.1424
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6039: real time      1.6144

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2402846E-04  (-0.4781242E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1069356 magnetization 

  free energy =  -0.180087425085E+04  energy without entropy=  -0.180087425085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0573
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.7325: real time      0.7411
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87425085 eV

  energy  without entropy=    -1800.87425085  energy(sigma->0) =    -1800.87425085
 
 d Force = 0.2688898E-01[-0.222E-01, 0.760E-01]  d Energy = 0.2714710E-01-0.258E-03
 d Force =-0.9506862E-01[-0.322E+00, 0.131E+00]  d Ewald  =-0.9502039E-01-0.482E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.223124    1.024107
  FORCE total and by dimension   17.738046    2.382657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.874251  see above
  kinetic energy EKIN   =        11.587091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.287160 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3641: real time      0.3790
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135956.62 KBytes
  max/ min on nodes  :       6970.48       4351.77

    ORTHCH:  cpu time      0.4268: real time      0.4290
     LOOP+:  cpu time     11.2618: real time     11.3560


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8692: real time      3.8941
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9979: real time      4.0237

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3486977E-01  (-0.3292918E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1051960 magnetization 

  free energy =  -0.180090909659E+04  energy without entropy=  -0.180090909659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.1925: real time      1.2017
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8125: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1575581E-02  (-0.1658935E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1053828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6042
  0.6042

  free energy =  -0.180091067218E+04  energy without entropy=  -0.180091067217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.4167: real time      1.4267
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0369: real time      2.0506

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4031755E-03  (-0.3984372E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1054560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  0.7737  0.7737

  free energy =  -0.180091107535E+04  energy without entropy=  -0.180091107535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.0078: real time      1.0155
    ORTHCH:  cpu time      0.1381: real time      0.1386
       DOS:  cpu time      0.0028: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5700: real time      1.5811

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2558685E-04  (-0.4955266E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1054560 magnetization 

  free energy =  -0.180091110094E+04  energy without entropy=  -0.180091110094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6809: real time      0.6850
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91110094 eV

  energy  without entropy=    -1800.91110094  energy(sigma->0) =    -1800.91110094
 
 d Force = 0.3664050E-01[-0.134E-01, 0.866E-01]  d Energy = 0.3685009E-01-0.210E-03
 d Force =-0.1443583E+00[-0.374E+00, 0.853E-01]  d Ewald  =-0.1443025E+00-0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.027423    1.018943
  FORCE total and by dimension   17.648608    2.274125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.911101  see above
  kinetic energy EKIN   =        11.623487
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.287614 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3472: real time      0.3599
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135947.73 KBytes
  max/ min on nodes  :       6969.92       4349.42

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.1372: real time     11.2257


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8334: real time      3.8582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9621: real time      3.9878

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4094627E-01  (-0.2194810E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1028479 magnetization 

  free energy =  -0.180095202162E+04  energy without entropy=  -0.180095202162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.4040: real time      0.4063
  RMM-DIIS:  cpu time      1.2619: real time      1.2741
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9367: real time      1.9536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1318034E-02  (-0.1375393E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1037357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.5622

  free energy =  -0.180095333965E+04  energy without entropy=  -0.180095333965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      1.4554: real time      1.4661
    ORTHCH:  cpu time      0.1369: real time      0.1375
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0752: real time      2.0896

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3463878E-03  (-0.3458925E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1042647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516  0.6516

  free energy =  -0.180095368604E+04  energy without entropy=  -0.180095368604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0856
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      0.9767: real time      0.9836
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5573: real time      1.5735

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2316273E-04  (-0.4007418E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1042647 magnetization 

  free energy =  -0.180095370920E+04  energy without entropy=  -0.180095370920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6781: real time      0.6823
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95370920 eV

  energy  without entropy=    -1800.95370920  energy(sigma->0) =    -1800.95370920
 
 d Force = 0.4236505E-01[-0.877E-02, 0.935E-01]  d Energy = 0.4260827E-01-0.243E-03
 d Force =-0.2095302E+00[-0.444E+00, 0.251E-01]  d Ewald  =-0.2094755E+00-0.547E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.782966    1.012380
  FORCE total and by dimension   17.534936    2.277118
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.953709  see above
  kinetic energy EKIN   =        11.665547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.288162 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.3492: real time      0.3618
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.28 KBytes
  max/ min on nodes  :       6968.05       4347.77

    ORTHCH:  cpu time      0.3352: real time      0.3370
     LOOP+:  cpu time     11.2489: real time     11.3468


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8932: real time      3.9178
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0227: real time      4.0481

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4136063E-01  (-0.2193394E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1016695 magnetization 

  free energy =  -0.180099504667E+04  energy without entropy=  -0.180099504667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.1922: real time      1.2025
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8099: real time      1.8239

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1450719E-02  (-0.1517185E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1022523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6134
  0.6134

  free energy =  -0.180099649739E+04  energy without entropy=  -0.180099649739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.4521: real time      1.4625
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0662: real time      2.0802

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4052475E-03  (-0.4047797E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1025363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559  0.6559

  free energy =  -0.180099690264E+04  energy without entropy=  -0.180099690263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0804
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3442: real time      0.3464
  RMM-DIIS:  cpu time      1.0187: real time      1.0258
    ORTHCH:  cpu time      0.1364: real time      0.1370
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5762: real time      1.6050

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2512363E-04  (-0.4167911E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1025363 magnetization 

  free energy =  -0.180099692776E+04  energy without entropy=  -0.180099692776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6801: real time      0.6840
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.99692776 eV

  energy  without entropy=    -1800.99692776  energy(sigma->0) =    -1800.99692776
 
 d Force = 0.4297306E-01[-0.970E-02, 0.956E-01]  d Energy = 0.4321855E-01-0.245E-03
 d Force =-0.2955362E+00[-0.536E+00,-0.548E-01]  d Ewald  =-0.2955015E+00-0.347E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.628358    1.005194
  FORCE total and by dimension   17.410463    2.281292
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.996928  see above
  kinetic energy EKIN   =        11.708188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.288740 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3472: real time      0.3602
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135959.06 KBytes
  max/ min on nodes  :       6967.40       4348.31

    ORTHCH:  cpu time      0.3393: real time      0.3411
     LOOP+:  cpu time     11.1943: real time     11.3025


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.7471: real time      3.7717
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8740: real time      3.8995

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3635957E-01  (-0.3462689E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0994082 magnetization 

  free energy =  -0.180103326221E+04  energy without entropy=  -0.180103326220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.1921: real time      1.2005
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1599519E-02  (-0.1702590E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1004686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7064
  0.7064

  free energy =  -0.180103486172E+04  energy without entropy=  -0.180103486172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3505: real time      0.3531
  RMM-DIIS:  cpu time      1.4058: real time      1.4159
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0286: real time      2.0428

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3907657E-03  (-0.3864116E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1011225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  0.6958  0.6958

  free energy =  -0.180103525249E+04  energy without entropy=  -0.180103525249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.0020: real time      1.0092
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5618: real time      1.5726

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3080356E-04  (-0.4887157E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1011225 magnetization 

  free energy =  -0.180103528329E+04  energy without entropy=  -0.180103528329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6818
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03528329 eV

  energy  without entropy=    -1801.03528329  energy(sigma->0) =    -1801.03528329
 
 d Force = 0.3806471E-01[-0.159E-01, 0.921E-01]  d Energy = 0.3835554E-01-0.291E-03
 d Force =-0.4041729E+00[-0.651E+00,-0.157E+00]  d Ewald  =-0.4041513E+00-0.216E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.607293    0.998410
  FORCE total and by dimension   17.292968    2.266452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.035283  see above
  kinetic energy EKIN   =        11.745928
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.289355 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3311: real time      0.3835
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135963.18 KBytes
  max/ min on nodes  :       6967.60       4348.73

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     10.9722: real time     11.1005


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.9563: real time      3.9803
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0866: real time      4.1116

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2618325E-01  (-0.3004045E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0983965 magnetization 

  free energy =  -0.180106143574E+04  energy without entropy=  -0.180106143574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0645
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3527: real time      0.3549
  RMM-DIIS:  cpu time      1.1915: real time      1.1999
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1598754E-02  (-0.1675343E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0990663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.6736

  free energy =  -0.180106303449E+04  energy without entropy=  -0.180106303449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.4199: real time      1.4301
    ORTHCH:  cpu time      0.1360: real time      0.1365
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0550

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3942060E-03  (-0.3895888E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0994279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247  0.6247

  free energy =  -0.180106342870E+04  energy without entropy=  -0.180106342870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3512: real time      0.3536
  RMM-DIIS:  cpu time      0.9949: real time      1.0024
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5579: real time      1.5688

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3692404E-04  (-0.4960913E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0994279 magnetization 

  free energy =  -0.180106346562E+04  energy without entropy=  -0.180106346562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7247: real time      0.7288
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.06346562 eV

  energy  without entropy=    -1801.06346562  energy(sigma->0) =    -1801.06346562
 
 d Force = 0.2795395E-01[-0.273E-01, 0.832E-01]  d Energy = 0.2818233E-01-0.228E-03
 d Force =-0.5342653E+00[-0.787E+00,-0.281E+00]  d Ewald  =-0.5342787E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574568    0.992602
  FORCE total and by dimension   17.192373    2.224869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.063466  see above
  kinetic energy EKIN   =        11.773594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.289871 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.3325: real time      0.3836
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135959.35 KBytes
  max/ min on nodes  :       6968.52       4348.98

    ORTHCH:  cpu time      0.3377: real time      0.3396
     LOOP+:  cpu time     11.2483: real time     11.3967


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9389: real time      3.9686
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0683: real time      4.0989

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1123693E-01  (-0.2431227E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0965032 magnetization 

  free energy =  -0.180107466563E+04  energy without entropy=  -0.180107466563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0832
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.3484: real time      0.3507
  RMM-DIIS:  cpu time      1.2552: real time      1.2651
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8972: real time      1.9109

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.1820926E-02  (-0.1912583E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0976837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.180107648655E+04  energy without entropy=  -0.180107648655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3428: real time      0.3450
  RMM-DIIS:  cpu time      1.4356: real time      1.4461
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0478: real time      2.0620

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5152377E-03  (-0.5192462E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0983025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454  0.6454

  free energy =  -0.180107700179E+04  energy without entropy=  -0.180107700179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.0074: real time      1.0153
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5684: real time      1.5796

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2856598E-04  (-0.4934413E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0983025 magnetization 

  free energy =  -0.180107703036E+04  energy without entropy=  -0.180107703036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6774: real time      0.6816
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.07703036 eV

  energy  without entropy=    -1801.07703036  energy(sigma->0) =    -1801.07703036
 
 d Force = 0.1330520E-01[-0.429E-01, 0.695E-01]  d Energy = 0.1356474E-01-0.260E-03
 d Force =-0.6816327E+00[-0.940E+00,-0.424E+00]  d Ewald  =-0.6816694E+00 0.367E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0870


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.534912    0.988678
  FORCE total and by dimension   17.124403    2.161090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.077030  see above
  kinetic energy EKIN   =        11.786678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.290352 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.3284: real time      0.3834
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135966.80 KBytes
  max/ min on nodes  :       6967.88       4346.25

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.2775: real time     11.4210


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8359: real time      3.8604
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9645: real time      3.9899

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6803330E-02  (-0.4348392E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0959304 magnetization 

  free energy =  -0.180107019846E+04  energy without entropy=  -0.180107019846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3508: real time      0.3536
  RMM-DIIS:  cpu time      1.1993: real time      1.2087
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0579: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8219: real time      1.8357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1787972E-02  (-0.1913360E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0965621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.180107198643E+04  energy without entropy=  -0.180107198643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4195: real time      1.4295
    ORTHCH:  cpu time      0.1923: real time      0.1934
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0932: real time      2.1073

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4475161E-03  (-0.4454695E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0969275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701  0.7701

  free energy =  -0.180107243395E+04  energy without entropy=  -0.180107243395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0851
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3620: real time      0.3641
  RMM-DIIS:  cpu time      1.0495: real time      1.0601
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6617

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2425902E-04  (-0.5581618E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0969275 magnetization 

  free energy =  -0.180107245821E+04  energy without entropy=  -0.180107245821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.7265: real time      0.7306
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0630: real time      0.0631
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.07245821 eV

  energy  without entropy=    -1801.07245821  energy(sigma->0) =    -1801.07245821
 
 d Force =-0.4827071E-02[-0.618E-01, 0.522E-01]  d Energy =-0.4572149E-02-0.255E-03
 d Force =-0.8394978E+00[-0.110E+01,-0.578E+00]  d Ewald  =-0.8395759E+00 0.781E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.580495    0.987190
  FORCE total and by dimension   17.098639    2.154208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.072458  see above
  kinetic energy EKIN   =        11.781716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.290742 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.152
 mean temperature <T/S>/<1/S>  :   302.152

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3463: real time      0.3712
    FEWALD:  cpu time      0.0089: real time      0.0090

 real space projection operators:
  total allocation   :     135963.59 KBytes
  max/ min on nodes  :       6966.91       4344.49

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     11.2900: real time     11.4287


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.7721: real time      3.7965
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9055: real time      3.9308

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2658505E-01  (-0.2535304E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0947436 magnetization 

  free energy =  -0.180104584890E+04  energy without entropy=  -0.180104584890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0875
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3403: real time      0.3425
  RMM-DIIS:  cpu time      1.2074: real time      1.2154
    ORTHCH:  cpu time      0.1771: real time      0.1778
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8823: real time      1.8947

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518252E-02  (-0.1609086E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0957605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5848
  0.5848

  free energy =  -0.180104736715E+04  energy without entropy=  -0.180104736715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0726
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3512: real time      0.3534
  RMM-DIIS:  cpu time      1.4188: real time      1.4287
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0678

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3801730E-03  (-0.3817565E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0963821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  0.7099  0.7099

  free energy =  -0.180104774732E+04  energy without entropy=  -0.180104774732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3447: real time      0.3468
  RMM-DIIS:  cpu time      0.9920: real time      0.9990
    ORTHCH:  cpu time      0.1383: real time      0.1388
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5475: real time      1.5577

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2338635E-04  (-0.4802442E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0963821 magnetization 

  free energy =  -0.180104777071E+04  energy without entropy=  -0.180104777071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1150: real time      0.1154
    FORHAR:  cpu time      0.0608: real time      0.0609
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04777071 eV

  energy  without entropy=    -1801.04777071  energy(sigma->0) =    -1801.04777071
 
 d Force =-0.2492724E-01[-0.820E-01, 0.322E-01]  d Energy =-0.2468750E-01-0.240E-03
 d Force =-0.9994134E+00[-0.126E+01,-0.737E+00]  d Ewald  =-0.9995184E+00 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.675944    0.988139
  FORCE total and by dimension   17.115074    2.215621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.047771  see above
  kinetic energy EKIN   =        11.756744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291027 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3824: real time      0.3960
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.01 KBytes
  max/ min on nodes  :       6966.95       4343.62

    ORTHCH:  cpu time      0.3380: real time      0.3399
     LOOP+:  cpu time     11.1637: real time     11.2510


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7965: real time      3.8203
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9275: real time      3.9521

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4732669E-01  (-0.2277346E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0949908 magnetization 

  free energy =  -0.180100042064E+04  energy without entropy=  -0.180100042063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0619
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      1.1988: real time      1.2071
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8176: real time      1.8308

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1680920E-02  (-0.1761477E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0954215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5814
  0.5814

  free energy =  -0.180100210156E+04  energy without entropy=  -0.180100210155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.4416: real time      1.4622
    ORTHCH:  cpu time      0.2992: real time      0.3034
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.2216: real time      2.2494

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4518915E-03  (-0.4514503E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0957236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744  0.6744

  free energy =  -0.180100255345E+04  energy without entropy=  -0.180100255345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      0.9978: real time      1.0053
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5608: real time      1.5727

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2828481E-04  (-0.4975395E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0957236 magnetization 

  free energy =  -0.180100258173E+04  energy without entropy=  -0.180100258173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6804: real time      0.6844
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00258173 eV

  energy  without entropy=    -1801.00258173  energy(sigma->0) =    -1801.00258173
 
 d Force =-0.4545773E-01[-0.103E+00, 0.116E-01]  d Energy =-0.4518898E-01-0.269E-03
 d Force =-0.1152297E+01[-0.141E+01,-0.892E+00]  d Ewald  =-0.1152415E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.785638    0.991674
  FORCE total and by dimension   17.176291    2.259612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.002582  see above
  kinetic energy EKIN   =        11.711336
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291246 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3423: real time      0.3579
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135966.25 KBytes
  max/ min on nodes  :       6967.67       4341.53

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2415: real time     11.3462


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8752: real time      3.9025
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0068: real time      4.0350

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6689490E-01  (-0.3333320E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0941844 magnetization 

  free energy =  -0.180093565854E+04  energy without entropy=  -0.180093565854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0269: real time      0.0269
    EDDIAG:  cpu time      0.3824: real time      0.3847
  RMM-DIIS:  cpu time      1.1925: real time      1.2030
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8603: real time      1.8747

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742348E-02  (-0.1837316E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0950037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6505
  0.6505

  free energy =  -0.180093740089E+04  energy without entropy=  -0.180093740089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3859: real time      0.3883
  RMM-DIIS:  cpu time      1.4297: real time      1.4399
    ORTHCH:  cpu time      0.1388: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0844: real time      2.0984

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4568786E-03  (-0.4528278E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0956853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  0.7215  0.7215

  free energy =  -0.180093785777E+04  energy without entropy=  -0.180093785777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0910
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4049: real time      0.4079
  RMM-DIIS:  cpu time      1.4820: real time      1.4921
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1070: real time      2.1428

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3058011E-04  (-0.5252828E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0956853 magnetization 

  free energy =  -0.180093788835E+04  energy without entropy=  -0.180093788835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6719: real time      0.6759
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.93788835 eV

  energy  without entropy=    -1800.93788835  energy(sigma->0) =    -1800.93788835
 
 d Force =-0.6500126E-01[-0.122E+00,-0.847E-02]  d Energy =-0.6469338E-01-0.308E-03
 d Force =-0.1288728E+01[-0.155E+01,-0.103E+01]  d Ewald  =-0.1288859E+01 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.903706    0.997530
  FORCE total and by dimension   17.277733    2.286249
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.937888  see above
  kinetic energy EKIN   =        11.646470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291418 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3467: real time      0.3622
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.99 KBytes
  max/ min on nodes  :       6968.33       4339.86

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.7691: real time     11.8889


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8642: real time      3.8880
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9945: real time      4.0191

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8403168E-01  (-0.3486219E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0951145 magnetization 

  free energy =  -0.180085382609E+04  energy without entropy=  -0.180085382609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3515: real time      0.3537
  RMM-DIIS:  cpu time      1.2157: real time      1.2276
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0671: real time      0.0675
    MIXING:  cpu time      0.0175: real time      0.0177
    --------------------------------------------
      LOOP:  cpu time      1.8633: real time      1.8791

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783099E-02  (-0.1875626E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0953093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.180085560919E+04  energy without entropy=  -0.180085560919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0873
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.4471: real time      1.4576
    ORTHCH:  cpu time      0.1606: real time      0.1613
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1147: real time      2.1289

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4379635E-03  (-0.4316761E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0956424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578  0.6578

  free energy =  -0.180085604715E+04  energy without entropy=  -0.180085604715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3503: real time      0.3524
  RMM-DIIS:  cpu time      1.0093: real time      1.0166
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5939: real time      1.6046

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4036217E-04  (-0.5625091E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0956424 magnetization 

  free energy =  -0.180085608751E+04  energy without entropy=  -0.180085608751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6834
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.85608751 eV

  energy  without entropy=    -1800.85608751  energy(sigma->0) =    -1800.85608751
 
 d Force =-0.8209993E-01[-0.138E+00,-0.264E-01]  d Energy =-0.8180084E-01-0.299E-03
 d Force =-0.1400429E+01[-0.165E+01,-0.115E+01]  d Ewald  =-0.1400567E+01 0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.023527    1.004868
  FORCE total and by dimension   17.404827    2.287291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.856088  see above
  kinetic energy EKIN   =        11.564568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291520 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3298: real time      0.3809
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135963.90 KBytes
  max/ min on nodes  :       6969.07       4336.95

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.2647: real time     11.3931


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.7531: real time      3.7773
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.8837: real time      3.9093

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9758332E-01  (-0.2288609E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0954510 magnetization 

  free energy =  -0.180075846383E+04  energy without entropy=  -0.180075846383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3540: real time      0.3562
  RMM-DIIS:  cpu time      1.1957: real time      1.2042
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8193: real time      1.8316

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1662980E-02  (-0.1724265E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0959137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009

  free energy =  -0.180076012681E+04  energy without entropy=  -0.180076012681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3458: real time      0.3480
  RMM-DIIS:  cpu time      1.4350: real time      1.4455
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0507: real time      2.0649

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4574150E-03  (-0.4548182E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0962981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5606
  0.5606  0.5606

  free energy =  -0.180076058422E+04  energy without entropy=  -0.180076058422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      0.9788: real time      0.9859
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5396: real time      1.5501

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3649557E-04  (-0.4779592E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0962981 magnetization 

  free energy =  -0.180076062072E+04  energy without entropy=  -0.180076062072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6828
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76062072 eV

  energy  without entropy=    -1800.76062072  energy(sigma->0) =    -1800.76062072
 
 d Force =-0.9574682E-01[-0.150E+00,-0.411E-01]  d Energy =-0.9546679E-01-0.280E-03
 d Force =-0.1480842E+01[-0.173E+01,-0.124E+01]  d Ewald  =-0.1480964E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.134096    1.013192
  FORCE total and by dimension   17.548992    2.470277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.760621  see above
  kinetic energy EKIN   =        11.469059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291562 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3671: real time      0.4409
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.23 KBytes
  max/ min on nodes  :       6971.97       4334.99

    ORTHCH:  cpu time      0.4390: real time      0.4412
     LOOP+:  cpu time     11.1300: real time     11.2991


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8489: real time      3.8732
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0004: real time      4.0256

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1071821E+00  (-0.3352157E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0965910 magnetization 

  free energy =  -0.180065340214E+04  energy without entropy=  -0.180065340214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3513: real time      0.3544
  RMM-DIIS:  cpu time      1.1911: real time      1.2027
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686735E-02  (-0.1802292E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0965875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.180065508887E+04  energy without entropy=  -0.180065508887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.4179: real time      1.4283
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0372: real time      2.0511

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4137596E-03  (-0.4104546E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0967615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7261
  0.7261  0.7261

  free energy =  -0.180065550263E+04  energy without entropy=  -0.180065550263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0971
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.0635: real time      1.0707
    ORTHCH:  cpu time      0.1346: real time      0.1353
       DOS:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6678

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2488681E-04  (-0.5312020E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0967615 magnetization 

  free energy =  -0.180065552752E+04  energy without entropy=  -0.180065552752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6796: real time      0.6838
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65552752 eV

  energy  without entropy=    -1800.65552752  energy(sigma->0) =    -1800.65552752
 
 d Force =-0.1054076E+00[-0.159E+00,-0.518E-01]  d Energy =-0.1050932E+00-0.314E-03
 d Force =-0.1525910E+01[-0.176E+01,-0.129E+01]  d Ewald  =-0.1526008E+01 0.972E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.230243    1.021819
  FORCE total and by dimension   17.698421    2.595708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.655528  see above
  kinetic energy EKIN   =        11.363905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291623 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3458: real time      0.3597
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135947.82 KBytes
  max/ min on nodes  :       6969.34       4336.46

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.1940: real time     11.3369


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8146: real time      3.8385
       DOS:  cpu time      0.0202: real time      0.0203
    CHARGE:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9618: real time      3.9866

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1125482E+00  (-0.2420208E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0969303 magnetization 

  free energy =  -0.180054295447E+04  energy without entropy=  -0.180054295446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3458: real time      0.3485
  RMM-DIIS:  cpu time      1.1959: real time      1.2041
    ORTHCH:  cpu time      0.1403: real time      0.1411
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8250

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447370E-02  (-0.1556857E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0973864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.180054440184E+04  energy without entropy=  -0.180054440183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3438: real time      0.3460
  RMM-DIIS:  cpu time      1.4225: real time      1.4340
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0362: real time      2.0513

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3884631E-03  (-0.3885270E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0978185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  0.7727  0.7727

  free energy =  -0.180054479030E+04  energy without entropy=  -0.180054479030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0624
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3535: real time      0.3557
  RMM-DIIS:  cpu time      0.9931: real time      1.0002
    ORTHCH:  cpu time      0.1418: real time      0.1424
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5602: real time      1.5727

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2260079E-04  (-0.4889983E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0978185 magnetization 

  free energy =  -0.180054481290E+04  energy without entropy=  -0.180054481290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6790: real time      0.6831
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54481290 eV

  energy  without entropy=    -1800.54481290  energy(sigma->0) =    -1800.54481290
 
 d Force =-0.1109816E+00[-0.164E+00,-0.584E-01]  d Energy =-0.1107146E+00-0.267E-03
 d Force =-0.1533758E+01[-0.176E+01,-0.130E+01]  d Ewald  =-0.1533821E+01 0.625E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.302415    1.030129
  FORCE total and by dimension   17.842350    2.660419
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.544813  see above
  kinetic energy EKIN   =        11.253168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291645 eV

  maximum distance moved by ions :      0.86E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3465: real time      0.3600
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135930.28 KBytes
  max/ min on nodes  :       6970.23       4334.12

    ORTHCH:  cpu time      0.3393: real time      0.3412
     LOOP+:  cpu time     11.0880: real time     11.1782


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.7143: real time      3.7385
       DOS:  cpu time      0.0073: real time      0.0073
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8490: real time      3.8742

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1145462E+00  (-0.2995778E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0985029 magnetization 

  free energy =  -0.180043024415E+04  energy without entropy=  -0.180043024414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3525: real time      0.3550
  RMM-DIIS:  cpu time      1.1905: real time      1.2008
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1579635E-02  (-0.1681674E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0984105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6339
  0.6339

  free energy =  -0.180043182378E+04  energy without entropy=  -0.180043182378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3499: real time      0.3520
  RMM-DIIS:  cpu time      1.4529: real time      1.4640
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0719: real time      2.0866

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3904239E-03  (-0.3873832E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0986023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7288
  0.7288  0.7288

  free energy =  -0.180043221420E+04  energy without entropy=  -0.180043221420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3514: real time      0.3534
  RMM-DIIS:  cpu time      1.0216: real time      1.0288
    ORTHCH:  cpu time      0.1667: real time      0.1675
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6236

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2531322E-04  (-0.5032907E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0986023 magnetization 

  free energy =  -0.180043223952E+04  energy without entropy=  -0.180043223951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0563
    FORLOC:  cpu time      0.0554: real time      0.0556
    FORNL :  cpu time      0.6971: real time      0.7011
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43223952 eV

  energy  without entropy=    -1800.43223951  energy(sigma->0) =    -1800.43223952
 
 d Force =-0.1128788E+00[-0.165E+00,-0.610E-01]  d Energy =-0.1125734E+00-0.305E-03
 d Force =-0.1505216E+01[-0.173E+01,-0.128E+01]  d Ewald  =-0.1505243E+01 0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.346388    1.038070
  FORCE total and by dimension   17.979906    2.663600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.432240  see above
  kinetic energy EKIN   =        11.140516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291724 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3483: real time      0.3619
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135926.08 KBytes
  max/ min on nodes  :       6970.12       4332.84

    ORTHCH:  cpu time      0.3374: real time      0.3393
     LOOP+:  cpu time     11.1014: real time     11.1923


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7267: real time      3.7512
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8589: real time      3.8842

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1134516E+00  (-0.2463562E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0991884 magnetization 

  free energy =  -0.180031876259E+04  energy without entropy=  -0.180031876258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3414: real time      0.3435
  RMM-DIIS:  cpu time      1.2555: real time      1.2641
    ORTHCH:  cpu time      0.1395: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8669: real time      1.8789

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1715229E-02  (-0.1773419E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0994006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.180032047781E+04  energy without entropy=  -0.180032047781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4302: real time      1.4409
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0501: real time      2.0646

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4818381E-03  (-0.4757291E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0996818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254  0.6254

  free energy =  -0.180032095965E+04  energy without entropy=  -0.180032095965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.0224: real time      1.0366
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.6011

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3784077E-04  (-0.4974572E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0996818 magnetization 

  free energy =  -0.180032099749E+04  energy without entropy=  -0.180032099749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0538: real time      0.0539
    FORNL :  cpu time      0.7445: real time      0.7498
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32099749 eV

  energy  without entropy=    -1800.32099749  energy(sigma->0) =    -1800.32099749
 
 d Force =-0.1115359E+00[-0.163E+00,-0.604E-01]  d Energy =-0.1112420E+00-0.294E-03
 d Force =-0.1442772E+01[-0.166E+01,-0.123E+01]  d Ewald  =-0.1442757E+01-0.150E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.357352    1.045191
  FORCE total and by dimension   18.103241    2.605724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.320997  see above
  kinetic energy EKIN   =        11.029177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291821 eV

  maximum distance moved by ions :      0.82E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3322: real time      0.3779
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.16 KBytes
  max/ min on nodes  :       6971.00       4332.12

    ORTHCH:  cpu time      0.3697: real time      0.3717
     LOOP+:  cpu time     11.1715: real time     11.3010


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7799: real time      3.8047
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9112: real time      3.9368

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1093132E+00  (-0.3737182E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1002734 magnetization 

  free energy =  -0.180021164643E+04  energy without entropy=  -0.180021164642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0920
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3478: real time      0.3499
  RMM-DIIS:  cpu time      1.1930: real time      1.2013
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8419: real time      1.8538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1715815E-02  (-0.1813057E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1002647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.6791

  free energy =  -0.180021336224E+04  energy without entropy=  -0.180021336224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.4159: real time      1.4263
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0346: real time      2.0485

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4217909E-03  (-0.4129911E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1004997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  0.6742  0.6742

  free energy =  -0.180021378404E+04  energy without entropy=  -0.180021378403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      0.9849: real time      0.9990
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5460: real time      1.5634

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3363733E-04  (-0.5189754E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1004997 magnetization 

  free energy =  -0.180021381767E+04  energy without entropy=  -0.180021381767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6803: real time      0.6844
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21381767 eV

  energy  without entropy=    -1800.21381767  energy(sigma->0) =    -1800.21381767
 
 d Force =-0.1074927E+00[-0.158E+00,-0.567E-01]  d Energy =-0.1071798E+00-0.313E-03
 d Force =-0.1350508E+01[-0.156E+01,-0.114E+01]  d Ewald  =-0.1350460E+01-0.477E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0884


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.336108    1.051632
  FORCE total and by dimension   18.214792    2.781764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.213818  see above
  kinetic energy EKIN   =        10.921857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.291961 eV

  maximum distance moved by ions :      0.79E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   294.592
 mean temperature <T/S>/<1/S>  :   294.592

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3461: real time      0.3868
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135932.28 KBytes
  max/ min on nodes  :       6970.00       4329.59

    ORTHCH:  cpu time      0.3394: real time      0.3412
     LOOP+:  cpu time     11.0550: real time     11.1846


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0756
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.9412: real time      3.9693
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0898: real time      4.1188

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1029469E+00  (-0.2806044E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1009080 magnetization 

  free energy =  -0.180011083714E+04  energy without entropy=  -0.180011083713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0630
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.2360: real time      1.2444
    ORTHCH:  cpu time      0.1375: real time      0.1380
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8558: real time      1.8686

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1473839E-02  (-0.1541630E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1011967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  0.6215

  free energy =  -0.180011231098E+04  energy without entropy=  -0.180011231097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      1.4176: real time      1.4277
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0390: real time      2.0527

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3891087E-03  (-0.3865140E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1014651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  0.6419  0.6419

  free energy =  -0.180011270009E+04  energy without entropy=  -0.180011270008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      0.9843: real time      0.9917
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5477: real time      1.5586

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2850452E-04  (-0.4278125E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1014651 magnetization 

  free energy =  -0.180011272859E+04  energy without entropy=  -0.180011272858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6792: real time      0.6834
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11272859 eV

  energy  without entropy=    -1800.11272858  energy(sigma->0) =    -1800.11272859
 
 d Force =-0.1013509E+00[-0.152E+00,-0.509E-01]  d Energy =-0.1010891E+00-0.262E-03
 d Force =-0.1233106E+01[-0.144E+01,-0.103E+01]  d Ewald  =-0.1233042E+01-0.639E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.285792    1.057634
  FORCE total and by dimension   18.318759    3.235140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.112729  see above
  kinetic energy EKIN   =        10.820661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292068 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3423: real time      0.3600
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135930.91 KBytes
  max/ min on nodes  :       6973.20       4328.12

    ORTHCH:  cpu time      0.3383: real time      0.3404
     LOOP+:  cpu time     11.2467: real time     11.3445


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8136: real time      3.8372
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9432: real time      3.9679

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.9479383E-01  (-0.2373813E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1018428 magnetization 

  free energy =  -0.180001790626E+04  energy without entropy=  -0.180001790625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0792
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3450: real time      0.3474
  RMM-DIIS:  cpu time      1.1929: real time      1.2008
    ORTHCH:  cpu time      0.1344: real time      0.1351
       DOS:  cpu time      0.0102: real time      0.0102
    CHARGE:  cpu time      0.0722: real time      0.0725
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.8467: real time      1.8591

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1393946E-02  (-0.1491542E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1018742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097

  free energy =  -0.180001930020E+04  energy without entropy=  -0.180001930019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.4430: real time      1.4532
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0588: real time      2.0727

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3464456E-03  (-0.3471595E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1020675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122  0.7122

  free energy =  -0.180001964665E+04  energy without entropy=  -0.180001964664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      0.9761: real time      0.9837
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5377: real time      1.5486

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1698341E-04  (-0.4282184E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1020675 magnetization 

  free energy =  -0.180001966363E+04  energy without entropy=  -0.180001966362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6782: real time      0.6823
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01966363 eV

  energy  without entropy=    -1800.01966362  energy(sigma->0) =    -1800.01966363
 
 d Force =-0.9336525E-01[-0.144E+00,-0.432E-01]  d Energy =-0.9306496E-01-0.300E-03
 d Force =-0.1095588E+01[-0.129E+01,-0.898E+00]  d Ewald  =-0.1095513E+01-0.749E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.727340    1.063632
  FORCE total and by dimension   18.422648    3.681444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.019664  see above
  kinetic energy EKIN   =        10.727446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292218 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3450: real time      0.3589
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.09 KBytes
  max/ min on nodes  :       6975.66       4328.44

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.0991: real time     11.1908


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.6685: real time      3.6924
       DOS:  cpu time      0.0078: real time      0.0079
    CHARGE:  cpu time      0.0547: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8030: real time      3.8279

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.8496969E-01  (-0.2038177E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1020649 magnetization 

  free energy =  -0.179993467695E+04  energy without entropy=  -0.179993467694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0632
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.1941: real time      1.2029
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338437E-02  (-0.1421163E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1023911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.179993601539E+04  energy without entropy=  -0.179993601538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3523: real time      0.3545
  RMM-DIIS:  cpu time      1.4250: real time      1.4352
    ORTHCH:  cpu time      0.1392: real time      0.1400
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0471: real time      2.0612

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3419840E-03  (-0.3410477E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1026503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  0.7446  0.7446

  free energy =  -0.179993635737E+04  energy without entropy=  -0.179993635736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3461: real time      0.3484
  RMM-DIIS:  cpu time      0.9756: real time      0.9830
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5321: real time      1.5431

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2345019E-04  (-0.4504556E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1026503 magnetization 

  free energy =  -0.179993638082E+04  energy without entropy=  -0.179993638081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6777: real time      0.6818
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0491: real time      0.0492
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93638082 eV

  energy  without entropy=    -1799.93638081  energy(sigma->0) =    -1799.93638082
 
 d Force =-0.8356652E-01[-0.133E+00,-0.337E-01]  d Energy =-0.8328281E-01-0.284E-03
 d Force =-0.9427273E+00[-0.114E+01,-0.748E+00]  d Ewald  =-0.9426554E+00-0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.134703    1.069465
  FORCE total and by dimension   18.523678    4.090734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.936381  see above
  kinetic energy EKIN   =        10.644027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292354 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3943: real time      0.4077
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.25 KBytes
  max/ min on nodes  :       6974.60       4327.27

    ORTHCH:  cpu time      0.3523: real time      0.3544
     LOOP+:  cpu time     10.9761: real time     11.0669


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9311: real time      3.9560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0593: real time      4.0851

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7322549E-01  (-0.2109802E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1025561 magnetization 

  free energy =  -0.179986313188E+04  energy without entropy=  -0.179986313187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3519: real time      0.3540
  RMM-DIIS:  cpu time      1.1927: real time      1.2011
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1326731E-02  (-0.1412037E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1026810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166

  free energy =  -0.179986445861E+04  energy without entropy=  -0.179986445860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.4171: real time      1.4274
    ORTHCH:  cpu time      0.1404: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0396: real time      2.0536

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3404002E-03  (-0.3411110E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1028410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210  0.7210

  free energy =  -0.179986479901E+04  energy without entropy=  -0.179986479900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.0251: real time      1.0328
    ORTHCH:  cpu time      0.1385: real time      0.1390
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5871: real time      1.5980

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.1697978E-04  (-0.4020362E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1028410 magnetization 

  free energy =  -0.179986481599E+04  energy without entropy=  -0.179986481598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6809: real time      0.6851
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86481599 eV

  energy  without entropy=    -1799.86481598  energy(sigma->0) =    -1799.86481599
 
 d Force =-0.7181383E-01[-0.121E+00,-0.224E-01]  d Energy =-0.7156483E-01-0.249E-03
 d Force =-0.7793583E+00[-0.972E+00,-0.586E+00]  d Ewald  =-0.7793023E+00-0.560E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.506204    1.075191
  FORCE total and by dimension   18.622859    4.463141
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.864816  see above
  kinetic energy EKIN   =        10.572358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292458 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3325: real time      0.3763
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.30 KBytes
  max/ min on nodes  :       6973.52       4325.48

    ORTHCH:  cpu time      0.3397: real time      0.3415
     LOOP+:  cpu time     11.2040: real time     11.3239


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9112: real time      3.9432
       DOS:  cpu time      0.0059: real time      0.0060
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0454: real time      4.0782

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5968544E-01  (-0.2565681E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1022823 magnetization 

  free energy =  -0.179980511357E+04  energy without entropy=  -0.179980511355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0726
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1957: real time      1.2040
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8271: real time      1.8392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1418166E-02  (-0.1476347E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1026606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.179980653174E+04  energy without entropy=  -0.179980653172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.4181: real time      1.4284
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0366: real time      2.0506

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3381205E-03  (-0.3351101E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1029067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  0.6758  0.6758

  free energy =  -0.179980686986E+04  energy without entropy=  -0.179980686984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0974
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      0.9795: real time      0.9919
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5769: real time      1.5928

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2827770E-04  (-0.4279217E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1029067 magnetization 

  free energy =  -0.179980689813E+04  energy without entropy=  -0.179980689811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0571
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6804: real time      0.6845
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.80689813 eV

  energy  without entropy=    -1799.80689811  energy(sigma->0) =    -1799.80689812
 
 d Force =-0.5817820E-01[-0.107E+00,-0.905E-02]  d Energy =-0.5791786E-01-0.260E-03
 d Force =-0.6100191E+00[-0.802E+00,-0.418E+00]  d Ewald  =-0.6099801E+00-0.391E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.805773    1.080322
  FORCE total and by dimension   18.711727    4.762645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.806898  see above
  kinetic energy EKIN   =        10.514309
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292589 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3310: real time      0.3830
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135927.76 KBytes
  max/ min on nodes  :       6972.99       4323.31

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.1880: real time     11.3273


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7806: real time      3.8043
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9119: real time      3.9365

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4441304E-01  (-0.2158786E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1020175 magnetization 

  free energy =  -0.179976245681E+04  energy without entropy=  -0.179976245679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3515: real time      0.3539
  RMM-DIIS:  cpu time      1.1894: real time      1.1979
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8101: real time      1.8225

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1462424E-02  (-0.1528118E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1022430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.179976391924E+04  energy without entropy=  -0.179976391921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.4876: real time      1.5007
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0589: real time      0.0591
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1094: real time      2.1262

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3862797E-03  (-0.3851136E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1024423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107  0.6107

  free energy =  -0.179976430552E+04  energy without entropy=  -0.179976430549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.0039: real time      1.0111
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5646: real time      1.5761

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2836502E-04  (-0.4222331E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1024423 magnetization 

  free energy =  -0.179976433388E+04  energy without entropy=  -0.179976433385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0899: real time      0.0902
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7074: real time      0.7115
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76433388 eV

  energy  without entropy=    -1799.76433385  energy(sigma->0) =    -1799.76433387
 
 d Force =-0.4280288E-01[-0.915E-01, 0.589E-02]  d Energy =-0.4256425E-01-0.239E-03
 d Force =-0.4395392E+00[-0.632E+00,-0.247E+00]  d Ewald  =-0.4395225E+00-0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.022826    1.084504
  FORCE total and by dimension   18.784152    4.978480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.764334  see above
  kinetic energy EKIN   =        10.471607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292726 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3447: real time      0.3586
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135930.78 KBytes
  max/ min on nodes  :       6973.02       4321.92

    ORTHCH:  cpu time      0.3349: real time      0.3367
     LOOP+:  cpu time     11.1706: real time     11.2623


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7710: real time      3.7954
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8986: real time      3.9239

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2759567E-01  (-0.2493498E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1013460 magnetization 

  free energy =  -0.179973670984E+04  energy without entropy=  -0.179973670981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3511: real time      0.3532
  RMM-DIIS:  cpu time      1.2483: real time      1.2594
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8689: real time      1.8835

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1519780E-02  (-0.1597669E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1016900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6172
  0.6172

  free energy =  -0.179973822962E+04  energy without entropy=  -0.179973822959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.4213: real time      1.4313
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0400: real time      2.0537

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4060850E-03  (-0.4048564E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1018855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424  0.6424

  free energy =  -0.179973863571E+04  energy without entropy=  -0.179973863568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0808
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3478: real time      0.3500
  RMM-DIIS:  cpu time      0.9724: real time      0.9796
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.5343: real time      1.5628

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2838459E-04  (-0.4707509E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1018855 magnetization 

  free energy =  -0.179973866409E+04  energy without entropy=  -0.179973866406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7657: real time      0.7713
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73866409 eV

  energy  without entropy=    -1799.73866406  energy(sigma->0) =    -1799.73866408
 
 d Force =-0.2590794E-01[-0.743E-01, 0.225E-01]  d Energy =-0.2566979E-01-0.238E-03
 d Force =-0.2727410E+00[-0.466E+00,-0.790E-01]  d Ewald  =-0.2727419E+00 0.946E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.131399    1.086836
  FORCE total and by dimension   18.824548    5.084391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.738664  see above
  kinetic energy EKIN   =        10.445746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.292919 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3405: real time      0.3649
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135923.27 KBytes
  max/ min on nodes  :       6973.49       4319.96

    ORTHCH:  cpu time      0.3584: real time      0.3603
     LOOP+:  cpu time     11.1593: real time     11.2796


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0661: real time      0.0666
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.7576: real time      3.7814
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8942: real time      3.9188

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.9830822E-02  (-0.2954570E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1005753 magnetization 

  free energy =  -0.179972880489E+04  energy without entropy=  -0.179972880484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.1898: real time      1.1991
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1516748E-02  (-0.1636588E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1006633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.179973032164E+04  energy without entropy=  -0.179973032159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.4113: real time      1.4216
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0302: real time      2.0441

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3752894E-03  (-0.3741626E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1007316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  0.7686  0.7686

  free energy =  -0.179973069692E+04  energy without entropy=  -0.179973069688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0862
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3487: real time      0.3507
  RMM-DIIS:  cpu time      1.0126: real time      1.0204
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5791: real time      1.6109

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2099889E-04  (-0.4984461E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1007316 magnetization 

  free energy =  -0.179973071792E+04  energy without entropy=  -0.179973071788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6791: real time      0.6832
    FORCOR:  cpu time      0.1005: real time      0.1030
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73071792 eV

  energy  without entropy=    -1799.73071788  energy(sigma->0) =    -1799.73071790
 
 d Force =-0.8141050E-02[-0.563E-01, 0.400E-01]  d Energy =-0.7946171E-02-0.195E-03
 d Force =-0.1150865E+00[-0.312E+00, 0.814E-01]  d Ewald  =-0.1151041E+00 0.175E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.131484    1.087286
  FORCE total and by dimension   18.832341    5.079491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.730718  see above
  kinetic energy EKIN   =        10.437588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.293130 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3447: real time      0.3590
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135908.54 KBytes
  max/ min on nodes  :       6974.09       4316.77

    ORTHCH:  cpu time      0.3397: real time      0.3415
     LOOP+:  cpu time     11.0293: real time     11.1415


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8870: real time      3.9141
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0161: real time      4.0442

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7881018E-02  (-0.2249511E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0986146 magnetization 

  free energy =  -0.179973857794E+04  energy without entropy=  -0.179973857789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      1.2437: real time      1.2520
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8659: real time      1.8779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433088E-02  (-0.1551238E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0992057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6198
  0.6198

  free energy =  -0.179974001103E+04  energy without entropy=  -0.179974001098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3505: real time      0.3577
  RMM-DIIS:  cpu time      1.4224: real time      1.4327
    ORTHCH:  cpu time      0.1398: real time      0.1411
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0427: real time      2.0622

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3904548E-03  (-0.3892190E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0994510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  0.7517  0.7517

  free energy =  -0.179974040149E+04  energy without entropy=  -0.179974040143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0623
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      0.9800: real time      0.9892
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5403: real time      1.5550

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1864976E-04  (-0.4731768E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0994510 magnetization 

  free energy =  -0.179974042014E+04  energy without entropy=  -0.179974042008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6793: real time      0.6833
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74042014 eV

  energy  without entropy=    -1799.74042008  energy(sigma->0) =    -1799.74042011
 
 d Force = 0.9512203E-02[-0.389E-01, 0.579E-01]  d Energy = 0.9702211E-02-0.190E-03
 d Force = 0.2842333E-01[-0.172E+00, 0.229E+00]  d Ewald  = 0.2839923E-01 0.241E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.020757    1.085552
  FORCE total and by dimension   18.802309    4.961860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.740420  see above
  kinetic energy EKIN   =        10.447012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.293408 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3434: real time      0.3588
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135916.30 KBytes
  max/ min on nodes  :       6978.95       4316.56

    ORTHCH:  cpu time      0.3384: real time      0.3402
     LOOP+:  cpu time     11.1773: real time     11.2787


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8399: real time      3.8635
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9691: real time      3.9936

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2413621E-01  (-0.2543722E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0972339 magnetization 

  free energy =  -0.179976453769E+04  energy without entropy=  -0.179976453763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3448: real time      0.3473
  RMM-DIIS:  cpu time      1.2268: real time      1.2358
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8406: real time      1.8534

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1542809E-02  (-0.1643437E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0975395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.179976608050E+04  energy without entropy=  -0.179976608044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3850: real time      0.3876
  RMM-DIIS:  cpu time      1.4609: real time      1.4714
    ORTHCH:  cpu time      0.1518: real time      0.1525
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1305: real time      2.1451

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4184974E-03  (-0.4156040E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0976229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  0.7598  0.7598

  free energy =  -0.179976649900E+04  energy without entropy=  -0.179976649893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      0.9962: real time      1.0035
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5535: real time      1.5642

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2450489E-04  (-0.5022815E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0976229 magnetization 

  free energy =  -0.179976652350E+04  energy without entropy=  -0.179976652344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.6799: real time      0.6839
    FORCOR:  cpu time      0.0992: real time      0.1076
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76652350 eV

  energy  without entropy=    -1799.76652344  energy(sigma->0) =    -1799.76652347
 
 d Force = 0.2589209E-01[-0.229E-01, 0.746E-01]  d Energy = 0.2610337E-01-0.211E-03
 d Force = 0.1530879E+00[-0.527E-01, 0.359E+00]  d Ewald  = 0.1530611E+00 0.268E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0800


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.807488    1.081943
  FORCE total and by dimension   18.739795    4.738207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.766524  see above
  kinetic energy EKIN   =        10.472756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.293767 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   273.108
 mean temperature <T/S>/<1/S>  :   273.108

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3475: real time      0.3689
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135914.55 KBytes
  max/ min on nodes  :       6979.67       4314.60

    ORTHCH:  cpu time      0.3389: real time      0.3408
     LOOP+:  cpu time     11.2116: real time     11.3160


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.7472: real time      3.7714
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.8812: real time      3.9063

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3841622E-01  (-0.2839753E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0947351 magnetization 

  free energy =  -0.179980491522E+04  energy without entropy=  -0.179980491514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0936: real time      0.0941
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3504
  RMM-DIIS:  cpu time      1.1928: real time      1.2013
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8442: real time      1.8566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1561810E-02  (-0.1641631E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0955147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.179980647703E+04  energy without entropy=  -0.179980647695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3519: real time      0.3541
  RMM-DIIS:  cpu time      1.4170: real time      1.4269
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0395: real time      2.0531

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3837327E-03  (-0.3771341E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0957484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263  0.7263

  free energy =  -0.179980686076E+04  energy without entropy=  -0.179980686068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.0043: real time      1.0115
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5637: real time      1.5744

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3382952E-04  (-0.5043513E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0957484 magnetization 

  free energy =  -0.179980689459E+04  energy without entropy=  -0.179980689451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0579: real time      0.0581
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6778: real time      0.6821
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.80689459 eV

  energy  without entropy=    -1799.80689451  energy(sigma->0) =    -1799.80689455
 
 d Force = 0.4017035E-01[-0.914E-02, 0.895E-01]  d Energy = 0.4037109E-01-0.201E-03
 d Force = 0.2552369E+00[ 0.434E-01, 0.467E+00]  d Ewald  = 0.2552057E+00 0.312E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.504843    1.076823
  FORCE total and by dimension   18.651129    4.421262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.806895  see above
  kinetic energy EKIN   =        10.512734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.294161 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3485: real time      0.4059
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135920.30 KBytes
  max/ min on nodes  :       6982.09       4315.12

    ORTHCH:  cpu time      0.4277: real time      0.4297
     LOOP+:  cpu time     11.1362: real time     11.2679


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0776
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8743: real time      3.8990
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0188: real time      4.0461

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4987183E-01  (-0.2867771E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0926056 magnetization 

  free energy =  -0.179985673259E+04  energy without entropy=  -0.179985673250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      1.1952: real time      1.2038
    ORTHCH:  cpu time      0.1409: real time      0.1415
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8161: real time      1.8289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1653257E-02  (-0.1715680E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0933628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907

  free energy =  -0.179985838584E+04  energy without entropy=  -0.179985838575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3461: real time      0.3482
  RMM-DIIS:  cpu time      1.4215: real time      1.4316
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0360: real time      2.0496

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4253082E-03  (-0.4194697E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0936666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653  0.6653

  free energy =  -0.179985881115E+04  energy without entropy=  -0.179985881106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3487: real time      0.3508
  RMM-DIIS:  cpu time      1.0583: real time      1.0661
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6292

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3784895E-04  (-0.4877878E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0936666 magnetization 

  free energy =  -0.179985884900E+04  energy without entropy=  -0.179985884891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6800: real time      0.6841
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85884900 eV

  energy  without entropy=    -1799.85884891  energy(sigma->0) =    -1799.85884896
 
 d Force = 0.5173133E-01[ 0.180E-02, 0.102E+00]  d Energy = 0.5195441E-01-0.223E-03
 d Force = 0.3325760E+00[ 0.114E+00, 0.551E+00]  d Ewald  = 0.3325536E+00 0.223E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.132280    1.070976
  FORCE total and by dimension   18.549845    4.029465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.858849  see above
  kinetic energy EKIN   =        10.564249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.294600 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3325: real time      0.3716
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.20 KBytes
  max/ min on nodes  :       6982.60       4318.63

    ORTHCH:  cpu time      0.3393: real time      0.3411
     LOOP+:  cpu time     11.1932: real time     11.3569


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8355: real time      3.8602
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0606: real time      0.0608
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9712: real time      3.9968

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5817919E-01  (-0.3075965E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0905922 magnetization 

  free energy =  -0.179991699034E+04  energy without entropy=  -0.179991699024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0819
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3469: real time      0.3492
  RMM-DIIS:  cpu time      1.1907: real time      1.1990
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8278: real time      1.8409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1810321E-02  (-0.1867991E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0912213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

  free energy =  -0.179991880066E+04  energy without entropy=  -0.179991880056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      1.4212: real time      1.4312
    ORTHCH:  cpu time      0.1397: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0421: real time      2.0557

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4658934E-03  (-0.4583672E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0914404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091  0.6091

  free energy =  -0.179991926655E+04  energy without entropy=  -0.179991926646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.0164: real time      1.0238
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5889

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4158514E-04  (-0.5176582E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0914404 magnetization 

  free energy =  -0.179991930814E+04  energy without entropy=  -0.179991930804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0562
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6791: real time      0.6832
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91930814 eV

  energy  without entropy=    -1799.91930804  energy(sigma->0) =    -1799.91930809
 
 d Force = 0.6025403E-01[ 0.963E-02, 0.111E+00]  d Energy = 0.6045914E-01-0.205E-03
 d Force = 0.3843673E+00[ 0.159E+00, 0.609E+00]  d Ewald  = 0.3843510E+00 0.163E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.717112    1.065033
  FORCE total and by dimension   18.446921    3.589507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.919308  see above
  kinetic energy EKIN   =        10.624290
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.295018 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3490: real time      0.3621
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.68 KBytes
  max/ min on nodes  :       6984.34       4317.35

    ORTHCH:  cpu time      0.3416: real time      0.3435
     LOOP+:  cpu time     11.1404: real time     11.2286


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.7628: real time      3.7870
       DOS:  cpu time      0.0087: real time      0.0087
    CHARGE:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8983: real time      3.9233

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6386205E-01  (-0.2706569E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0884771 magnetization 

  free energy =  -0.179998312861E+04  energy without entropy=  -0.179998312850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0640
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3526: real time      0.3550
  RMM-DIIS:  cpu time      1.1946: real time      1.2027
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8330

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1684476E-02  (-0.1741955E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0889462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767

  free energy =  -0.179998481308E+04  energy without entropy=  -0.179998481298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.4451: real time      1.4553
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0630: real time      2.0770

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4237424E-03  (-0.4200539E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0890742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6240
  0.6240  0.6240

  free energy =  -0.179998523682E+04  energy without entropy=  -0.179998523672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3440: real time      0.3460
  RMM-DIIS:  cpu time      1.0284: real time      1.0356
    ORTHCH:  cpu time      0.1361: real time      0.1367
       DOS:  cpu time      0.0144: real time      0.0145
    --------------------------------------------
      LOOP:  cpu time      1.5937: real time      1.6043

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3628493E-04  (-0.5155044E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0890742 magnetization 

  free energy =  -0.179998527311E+04  energy without entropy=  -0.179998527300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0726: real time      0.0729
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7078: real time      0.7119
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98527311 eV

  energy  without entropy=    -1799.98527300  energy(sigma->0) =    -1799.98527306
 
 d Force = 0.6574263E-01[ 0.145E-01, 0.117E+00]  d Energy = 0.6596497E-01-0.222E-03
 d Force = 0.4115494E+00[ 0.180E+00, 0.643E+00]  d Ewald  = 0.4115477E+00 0.171E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.279284    1.059271
  FORCE total and by dimension   18.347107    3.120301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.985273  see above
  kinetic energy EKIN   =        10.689833
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.295440 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3310: real time      0.3880
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135939.69 KBytes
  max/ min on nodes  :       6986.89       4318.32

    ORTHCH:  cpu time      0.3381: real time      0.3401
     LOOP+:  cpu time     11.1189: real time     11.2524


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7898: real time      3.8145
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9195: real time      3.9450

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6699082E-01  (-0.2458306E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0858982 magnetization 

  free energy =  -0.180005222764E+04  energy without entropy=  -0.180005222753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.2450: real time      1.2534
    ORTHCH:  cpu time      0.1350: real time      0.1357
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8642: real time      1.8784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1504337E-02  (-0.1584899E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0865577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5444
  0.5444

  free energy =  -0.180005373198E+04  energy without entropy=  -0.180005373187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.4169: real time      1.4275
    ORTHCH:  cpu time      0.1366: real time      0.1371
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0351: real time      2.0493

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3710621E-03  (-0.3723237E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0867024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188  0.7188

  free energy =  -0.180005410304E+04  energy without entropy=  -0.180005410293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3433: real time      0.3455
  RMM-DIIS:  cpu time      1.0244: real time      1.0353
    ORTHCH:  cpu time      0.1398: real time      0.1404
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5798: real time      1.5941

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2008048E-04  (-0.4667904E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0867024 magnetization 

  free energy =  -0.180005412312E+04  energy without entropy=  -0.180005412301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0439: real time      0.0440
    FORNL :  cpu time      0.7525: real time      0.7579
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.05412312 eV

  energy  without entropy=    -1800.05412301  energy(sigma->0) =    -1800.05412306
 
 d Force = 0.6854267E-01[ 0.168E-01, 0.120E+00]  d Energy = 0.6885001E-01-0.307E-03
 d Force = 0.4165152E+00[ 0.179E+00, 0.654E+00]  d Ewald  = 0.4165293E+00-0.141E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.034371    1.053972
  FORCE total and by dimension   18.255327    2.640848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.054123  see above
  kinetic energy EKIN   =        10.758197
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.295926 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3349: real time      0.3778
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135939.53 KBytes
  max/ min on nodes  :       6986.45       4319.82

    ORTHCH:  cpu time      0.3757: real time      0.3777
     LOOP+:  cpu time     11.2186: real time     11.3621


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8073: real time      3.8313
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9382: real time      3.9631

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6717937E-01  (-0.2467653E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0835151 magnetization 

  free energy =  -0.180012128241E+04  energy without entropy=  -0.180012128229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.1919: real time      1.2028
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8105: real time      1.8250

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1726562E-02  (-0.1810738E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0842618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5306
  0.5306

  free energy =  -0.180012300897E+04  energy without entropy=  -0.180012300885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      1.4276: real time      1.4380
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0440: real time      2.0580

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4679461E-03  (-0.4682125E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0845333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231  0.7231

  free energy =  -0.180012347691E+04  energy without entropy=  -0.180012347680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1196: real time      0.1202
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3455: real time      0.3476
  RMM-DIIS:  cpu time      0.9939: real time      1.0129
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6338

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2577420E-04  (-0.5328510E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0845333 magnetization 

  free energy =  -0.180012350269E+04  energy without entropy=  -0.180012350257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6834: real time      0.6874
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12350269 eV

  energy  without entropy=    -1800.12350257  energy(sigma->0) =    -1800.12350263
 
 d Force = 0.6914780E-01[ 0.171E-01, 0.121E+00]  d Energy = 0.6937957E-01-0.232E-03
 d Force = 0.4024259E+00[ 0.160E+00, 0.645E+00]  d Ewald  = 0.4024479E+00-0.219E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.989000    1.049185
  FORCE total and by dimension   18.172413    2.244863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.123503  see above
  kinetic energy EKIN   =        10.827193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.296310 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3392: real time      0.3596
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.50 KBytes
  max/ min on nodes  :       6988.76       4321.04

    ORTHCH:  cpu time      0.3479: real time      0.3497
     LOOP+:  cpu time     11.1275: real time     11.2373


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      4.0397: real time      4.0684
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1696: real time      4.1993

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6584799E-01  (-0.3244194E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0818994 magnetization 

  free energy =  -0.180018932491E+04  energy without entropy=  -0.180018932479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3488: real time      0.3516
  RMM-DIIS:  cpu time      1.2158: real time      1.2259
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8346: real time      1.8489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789021E-02  (-0.1865002E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0822993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5705
  0.5705

  free energy =  -0.180019111393E+04  energy without entropy=  -0.180019111381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3510: real time      0.3531
  RMM-DIIS:  cpu time      1.4276: real time      1.4378
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0477: real time      2.0615

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4740601E-03  (-0.4699956E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0822683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  0.7123  0.7123

  free energy =  -0.180019158799E+04  energy without entropy=  -0.180019158787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0858
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      0.9997: real time      1.0075
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5612: real time      1.5976

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3139359E-04  (-0.5352215E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0822683 magnetization 

  free energy =  -0.180019161938E+04  energy without entropy=  -0.180019161926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6793: real time      0.6836
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19161938 eV

  energy  without entropy=    -1800.19161926  energy(sigma->0) =    -1800.19161932
 
 d Force = 0.6785900E-01[ 0.155E-01, 0.120E+00]  d Energy = 0.6811669E-01-0.258E-03
 d Force = 0.3731359E+00[ 0.126E+00, 0.620E+00]  d Ewald  = 0.3731820E+00-0.460E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.935895    1.044583
  FORCE total and by dimension   18.092715    2.310283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.191619  see above
  kinetic energy EKIN   =        10.894920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.296699 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3417: real time      0.3599
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.59 KBytes
  max/ min on nodes  :       6988.12       4321.02

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.3234: real time     11.4494


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8931: real time      3.9175
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0233: real time      4.0487

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6295338E-01  (-0.3575161E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0796598 magnetization 

  free energy =  -0.180025454137E+04  energy without entropy=  -0.180025454124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.2211: real time      1.2305
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8373: real time      1.8503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1813237E-02  (-0.1884259E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0801753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614

  free energy =  -0.180025635460E+04  energy without entropy=  -0.180025635448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      1.5048: real time      1.5293
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1186: real time      2.1467

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4593565E-03  (-0.4506899E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0802076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774  0.6774

  free energy =  -0.180025681396E+04  energy without entropy=  -0.180025681383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0849
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3472: real time      0.3493
  RMM-DIIS:  cpu time      1.0082: real time      1.0156
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5723: real time      1.6031

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.4013661E-04  (-0.5326081E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0802076 magnetization 

  free energy =  -0.180025685410E+04  energy without entropy=  -0.180025685397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0580: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6789: real time      0.6831
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25685410 eV

  energy  without entropy=    -1800.25685397  energy(sigma->0) =    -1800.25685403
 
 d Force = 0.6499135E-01[ 0.124E-01, 0.118E+00]  d Energy = 0.6523472E-01-0.243E-03
 d Force = 0.3327666E+00[ 0.829E-01, 0.583E+00]  d Ewald  = 0.3328290E+00-0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.871673    1.040193
  FORCE total and by dimension   18.016668    2.343727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.256854  see above
  kinetic energy EKIN   =        10.959799
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.297055 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3441: real time      0.3590
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135947.71 KBytes
  max/ min on nodes  :       6986.12       4323.91

    ORTHCH:  cpu time      0.3355: real time      0.3372
     LOOP+:  cpu time     11.2654: real time     11.3910


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.7507: real time      3.7755
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8796: real time      3.9052

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5899527E-01  (-0.2980322E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0777652 magnetization 

  free energy =  -0.180031580923E+04  energy without entropy=  -0.180031580910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3523: real time      0.3550
  RMM-DIIS:  cpu time      1.1954: real time      1.2039
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8163: real time      1.8289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638999E-02  (-0.1701621E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0783050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.180031744823E+04  energy without entropy=  -0.180031744810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3445: real time      0.3468
  RMM-DIIS:  cpu time      1.4314: real time      1.4416
    ORTHCH:  cpu time      0.1357: real time      0.1363
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0457: real time      2.0596

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4060295E-03  (-0.3984344E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0783086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182  0.6182

  free energy =  -0.180031785426E+04  energy without entropy=  -0.180031785413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0908
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      0.9971: real time      1.0060
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5622: real time      1.5988

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3997349E-04  (-0.4768845E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0783086 magnetization 

  free energy =  -0.180031789423E+04  energy without entropy=  -0.180031789410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.7359: real time      0.7460
    FORCOR:  cpu time      0.1019: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31789423 eV

  energy  without entropy=    -1800.31789410  energy(sigma->0) =    -1800.31789417
 
 d Force = 0.6078451E-01[ 0.795E-02, 0.114E+00]  d Energy = 0.6104014E-01-0.256E-03
 d Force = 0.2854764E+00[ 0.334E-01, 0.538E+00]  d Ewald  = 0.2855462E+00-0.698E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.798149    1.035755
  FORCE total and by dimension   17.939806    2.343950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.317894  see above
  kinetic energy EKIN   =        11.020488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.297406 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3453: real time      0.3586
    FEWALD:  cpu time      0.0411: real time      0.0412

 real space projection operators:
  total allocation   :     135933.75 KBytes
  max/ min on nodes  :       6986.13       4323.12

    ORTHCH:  cpu time      0.3682: real time      0.3702
     LOOP+:  cpu time     11.1406: real time     11.2611


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0749
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      5.9199: real time      5.9525
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      6.0642: real time      6.0978

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5348263E-01  (-0.2389133E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0763144 magnetization 

  free energy =  -0.180037133689E+04  energy without entropy=  -0.180037133674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.1972: real time      1.2055
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0811: real time      0.0814
    MIXING:  cpu time      0.0053: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.8445: real time      1.8566

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1666547E-02  (-0.1730110E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0766675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.180037300343E+04  energy without entropy=  -0.180037300328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0676
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3703: real time      0.3725
  RMM-DIIS:  cpu time      1.4320: real time      1.4426
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0790: real time      2.0956

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4702058E-03  (-0.4695842E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0766196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.5824  0.5824

  free energy =  -0.180037347364E+04  energy without entropy=  -0.180037347349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      0.9767: real time      0.9839
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5495

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3502626E-04  (-0.4610339E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0766196 magnetization 

  free energy =  -0.180037350867E+04  energy without entropy=  -0.180037350851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0755
    FORLOC:  cpu time      0.0597: real time      0.0599
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37350867 eV

  energy  without entropy=    -1800.37350851  energy(sigma->0) =    -1800.37350859
 
 d Force = 0.5531926E-01[ 0.228E-02, 0.108E+00]  d Energy = 0.5561443E-01-0.295E-03
 d Force = 0.2352547E+00[-0.179E-01, 0.488E+00]  d Ewald  = 0.2353336E+00-0.788E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.715376    1.031158
  FORCE total and by dimension   17.860177    2.303914
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.373509  see above
  kinetic energy EKIN   =        11.075726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.297783 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   279.250
 mean temperature <T/S>/<1/S>  :   279.250

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3642: real time      0.3880
    FEWALD:  cpu time      0.0093: real time      0.0093

 real space projection operators:
  total allocation   :     135933.37 KBytes
  max/ min on nodes  :       6986.87       4323.17

    ORTHCH:  cpu time      0.3382: real time      0.3403
     LOOP+:  cpu time     13.3055: real time     13.4163


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8866: real time      3.9113
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.0154: real time      4.0410

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4701199E-01  (-0.3099340E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0747151 magnetization 

  free energy =  -0.180042048563E+04  energy without entropy=  -0.180042048545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.1899: real time      1.2009
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8259

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1681687E-02  (-0.1766210E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0751498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093

  free energy =  -0.180042216732E+04  energy without entropy=  -0.180042216714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.4337: real time      1.4440
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0537: real time      2.0678

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4369555E-03  (-0.4355251E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0751459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045  0.7045

  free energy =  -0.180042260428E+04  energy without entropy=  -0.180042260410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      0.9963: real time      1.0035
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5568: real time      1.5672

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2937536E-04  (-0.5036037E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0751459 magnetization 

  free energy =  -0.180042263365E+04  energy without entropy=  -0.180042263347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6772: real time      0.6813
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42263365 eV

  energy  without entropy=    -1800.42263347  energy(sigma->0) =    -1800.42263356
 
 d Force = 0.4882871E-01[-0.437E-02, 0.102E+00]  d Energy = 0.4912499E-01-0.296E-03
 d Force = 0.1858760E+00[-0.673E-01, 0.439E+00]  d Ewald  = 0.1859643E+00-0.884E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.638878    1.026557
  FORCE total and by dimension   17.780487    2.325814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.422634  see above
  kinetic energy EKIN   =        11.124488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.298146 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3305: real time      0.4048
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135926.75 KBytes
  max/ min on nodes  :       6987.13       4323.01

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.1688: real time     11.3206


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.8350: real time      3.8604
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0659: real time      0.0663
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9741: real time      4.0005

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3975722E-01  (-0.2781625E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0738873 magnetization 

  free energy =  -0.180046236149E+04  energy without entropy=  -0.180046236125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3636: real time      0.3659
  RMM-DIIS:  cpu time      1.2693: real time      1.2808
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9028: real time      1.9181

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589899E-02  (-0.1678062E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0739597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5784
  0.5784

  free energy =  -0.180046395139E+04  energy without entropy=  -0.180046395115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.5350: real time      1.5453
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1486: real time      2.1625

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4104843E-03  (-0.4081596E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0738280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297  0.7297

  free energy =  -0.180046436188E+04  energy without entropy=  -0.180046436163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      0.9895: real time      0.9971
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5513: real time      1.5622

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2388366E-04  (-0.4832166E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0738280 magnetization 

  free energy =  -0.180046438576E+04  energy without entropy=  -0.180046438552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6807: real time      0.6849
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46438576 eV

  energy  without entropy=    -1800.46438552  energy(sigma->0) =    -1800.46438564
 
 d Force = 0.4150783E-01[-0.118E-01, 0.949E-01]  d Energy = 0.4175211E-01-0.244E-03
 d Force = 0.1405903E+00[-0.112E+00, 0.393E+00]  d Ewald  = 0.1406811E+00-0.908E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.705829    1.021775
  FORCE total and by dimension   17.697660    2.421543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.464386  see above
  kinetic energy EKIN   =        11.165943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.298443 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3461: real time      0.3596
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135937.20 KBytes
  max/ min on nodes  :       6986.20       4322.84

    ORTHCH:  cpu time      0.3406: real time      0.3424
     LOOP+:  cpu time     11.2976: real time     11.4237


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.8809: real time      3.9054
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0094: real time      4.0348

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3147482E-01  (-0.3069208E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0728323 magnetization 

  free energy =  -0.180049583670E+04  energy without entropy=  -0.180049583635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3507: real time      0.3539
  RMM-DIIS:  cpu time      1.1895: real time      1.1991
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8107: real time      1.8249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1790672E-02  (-0.1871173E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0729124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  0.5534

  free energy =  -0.180049762737E+04  energy without entropy=  -0.180049762702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3496: real time      0.3517
  RMM-DIIS:  cpu time      1.4874: real time      1.4989
    ORTHCH:  cpu time      0.1386: real time      0.1392
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1065: real time      2.1216

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4805264E-03  (-0.4766490E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0727551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979  0.6979

  free energy =  -0.180049810790E+04  energy without entropy=  -0.180049810755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0646
    SETDIJ:  cpu time      0.0099: real time      0.0157
    EDDIAG:  cpu time      0.4072: real time      0.4094
  RMM-DIIS:  cpu time      1.0273: real time      1.0344
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6660

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2943089E-04  (-0.5272580E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0727551 magnetization 

  free energy =  -0.180049813733E+04  energy without entropy=  -0.180049813698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0542
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6758: real time      0.6800
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49813733 eV

  energy  without entropy=    -1800.49813698  energy(sigma->0) =    -1800.49813715
 
 d Force = 0.3350631E-01[-0.200E-01, 0.870E-01]  d Energy = 0.3375157E-01-0.245E-03
 d Force = 0.1020499E+00[-0.149E+00, 0.353E+00]  d Ewald  = 0.1021364E+00-0.865E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.766692    1.017082
  FORCE total and by dimension   17.616381    2.487434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.498137  see above
  kinetic energy EKIN   =        11.199416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.298721 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3491: real time      0.3620
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135944.47 KBytes
  max/ min on nodes  :       6986.53       4322.85

    ORTHCH:  cpu time      0.3361: real time      0.3380
     LOOP+:  cpu time     11.3153: real time     11.4162


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8083: real time      3.8325
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9392: real time      3.9642

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2316430E-01  (-0.3485398E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0722971 magnetization 

  free energy =  -0.180052127220E+04  energy without entropy=  -0.180052127164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3497: real time      0.3518
  RMM-DIIS:  cpu time      1.1930: real time      1.2021
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749666E-02  (-0.1839878E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0721430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.180052302186E+04  energy without entropy=  -0.180052302129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3489: real time      0.3510
  RMM-DIIS:  cpu time      1.4174: real time      1.4278
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0381: real time      2.0521

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4335527E-03  (-0.4294785E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0719112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7352
  0.7352  0.7352

  free energy =  -0.180052345542E+04  energy without entropy=  -0.180052345484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3667: real time      0.3690
  RMM-DIIS:  cpu time      1.0003: real time      1.0075
    ORTHCH:  cpu time      0.1417: real time      0.1425
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5808: real time      1.5916

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2852618E-04  (-0.5284776E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0719112 magnetization 

  free energy =  -0.180052348394E+04  energy without entropy=  -0.180052348337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6839
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52348394 eV

  energy  without entropy=    -1800.52348337  energy(sigma->0) =    -1800.52348366
 
 d Force = 0.2506654E-01[-0.284E-01, 0.786E-01]  d Energy = 0.2534661E-01-0.280E-03
 d Force = 0.7254099E-01[-0.176E+00, 0.321E+00]  d Ewald  = 0.7262220E-01-0.812E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.817651    1.012402
  FORCE total and by dimension   17.535313    2.518206
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.523484  see above
  kinetic energy EKIN   =        11.224463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.299021 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3436: real time      0.3582
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135953.84 KBytes
  max/ min on nodes  :       6986.46       4323.22

    ORTHCH:  cpu time      0.3854: real time      0.3875
     LOOP+:  cpu time     11.1400: real time     11.2315


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.8829: real time      3.9079
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0148: real time      4.0407

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1425422E-01  (-0.2894517E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0716582 magnetization 

  free energy =  -0.180053770963E+04  energy without entropy=  -0.180053770860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3445: real time      0.3467
  RMM-DIIS:  cpu time      1.1967: real time      1.2049
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1830562E-02  (-0.1916070E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0715701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.180053954019E+04  energy without entropy=  -0.180053953916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3472: real time      0.3494
  RMM-DIIS:  cpu time      1.4325: real time      1.4430
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0481: real time      2.0622

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5152913E-03  (-0.5096432E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0712626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644  0.6644

  free energy =  -0.180054005549E+04  energy without entropy=  -0.180054005446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3469: real time      0.3490
  RMM-DIIS:  cpu time      1.0577: real time      1.0652
    ORTHCH:  cpu time      0.1345: real time      0.1393
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6280

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3573656E-04  (-0.5243779E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0712626 magnetization 

  free energy =  -0.180054009122E+04  energy without entropy=  -0.180054009020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6771: real time      0.6813
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54009122 eV

  energy  without entropy=    -1800.54009020  energy(sigma->0) =    -1800.54009071
 
 d Force = 0.1638973E-01[-0.372E-01, 0.699E-01]  d Energy = 0.1660728E-01-0.218E-03
 d Force = 0.5352836E-01[-0.193E+00, 0.300E+00]  d Ewald  = 0.5361641E-01-0.881E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.858184    1.007911
  FORCE total and by dimension   17.457530    2.513199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.540091  see above
  kinetic energy EKIN   =        11.240846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.299245 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3456: real time      0.3591
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135968.07 KBytes
  max/ min on nodes  :       6984.62       4323.52

    ORTHCH:  cpu time      0.3397: real time      0.3417
     LOOP+:  cpu time     11.2134: real time     11.3093


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.9317: real time      3.9570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0618: real time      4.0880

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5573843E-02  (-0.3765111E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0713093 magnetization 

  free energy =  -0.180054562933E+04  energy without entropy=  -0.180054562729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.4093: real time      0.4116
  RMM-DIIS:  cpu time      1.2090: real time      1.2196
    ORTHCH:  cpu time      0.1350: real time      0.1357
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8882: real time      1.9025

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1843467E-02  (-0.1914540E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0711399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  0.6813

  free energy =  -0.180054747280E+04  energy without entropy=  -0.180054747071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3537: real time      0.3559
  RMM-DIIS:  cpu time      1.4202: real time      1.4303
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0413: real time      2.0551

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4557827E-03  (-0.4469384E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0708335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  0.6524  0.6524

  free energy =  -0.180054792858E+04  energy without entropy=  -0.180054792650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      0.9976: real time      1.0062
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5719

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4183541E-04  (-0.5480667E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0708335 magnetization 

  free energy =  -0.180054797041E+04  energy without entropy=  -0.180054796835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6819: real time      0.6859
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54797041 eV

  energy  without entropy=    -1800.54796835  energy(sigma->0) =    -1800.54796938
 
 d Force = 0.7647720E-02[-0.459E-01, 0.612E-01]  d Energy = 0.7879192E-02-0.231E-03
 d Force = 0.4563834E-01[-0.198E+00, 0.289E+00]  d Ewald  = 0.4573239E-01-0.941E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.889760    1.003589
  FORCE total and by dimension   17.382678    2.467009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.547970  see above
  kinetic energy EKIN   =        11.248496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.299474 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3478: real time      0.3602
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135967.09 KBytes
  max/ min on nodes  :       6983.80       4324.34

    ORTHCH:  cpu time      0.3386: real time      0.3406
     LOOP+:  cpu time     11.2719: real time     11.3626


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8193: real time      3.8438
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9480: real time      3.9733

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3073981E-02  (-0.3163432E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0710801 magnetization 

  free energy =  -0.180054485460E+04  energy without entropy=  -0.180054485009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3686: real time      0.3707
  RMM-DIIS:  cpu time      1.1911: real time      1.2012
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8531: real time      1.8669

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1782377E-02  (-0.1860376E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0709203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  0.6879

  free energy =  -0.180054663697E+04  energy without entropy=  -0.180054663240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3516: real time      0.3538
  RMM-DIIS:  cpu time      1.4580: real time      1.4690
    ORTHCH:  cpu time      0.2299: real time      0.2307
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1737: real time      2.1886

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4750276E-03  (-0.4657215E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0706170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6543
  0.6543  0.6543

  free energy =  -0.180054711200E+04  energy without entropy=  -0.180054710747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.4217: real time      0.4242
  RMM-DIIS:  cpu time      1.0437: real time      1.0509
    ORTHCH:  cpu time      0.1337: real time      0.1343
       DOS:  cpu time      0.0068: real time      0.0068
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6866

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3849813E-04  (-0.5122511E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0706170 magnetization 

  free energy =  -0.180054715050E+04  energy without entropy=  -0.180054714601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0557
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7101: real time      0.7143
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54715050 eV

  energy  without entropy=    -1800.54714601  energy(sigma->0) =    -1800.54714825
 
 d Force =-0.1085326E-02[-0.546E-01, 0.525E-01]  d Energy =-0.8199137E-03-0.265E-03
 d Force = 0.4859474E-01[-0.192E+00, 0.289E+00]  d Ewald  = 0.4869738E-01-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.907802    0.999378
  FORCE total and by dimension   17.309728    2.413999
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.547151  see above
  kinetic energy EKIN   =        11.247420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.299730 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3289: real time      0.3927
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135960.40 KBytes
  max/ min on nodes  :       6983.21       4324.51

    ORTHCH:  cpu time      0.3384: real time      0.3402
     LOOP+:  cpu time     11.3780: real time     11.5181


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8035: real time      3.8277
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9329: real time      3.9580

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1174024E-01  (-0.3493444E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0712576 magnetization 

  free energy =  -0.180053537177E+04  energy without entropy=  -0.180053536134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0632
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3454: real time      0.3476
  RMM-DIIS:  cpu time      1.2504: real time      1.2588
    ORTHCH:  cpu time      0.1403: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8678: real time      1.8804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1831100E-02  (-0.1917499E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0708725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6217

  free energy =  -0.180053720287E+04  energy without entropy=  -0.180053719210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.4183: real time      1.4284
    ORTHCH:  cpu time      0.1365: real time      0.1370
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0392: real time      2.0529

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4480513E-03  (-0.4437804E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0705325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592  0.6592

  free energy =  -0.180053765092E+04  energy without entropy=  -0.180053764024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3439: real time      0.3464
  RMM-DIIS:  cpu time      1.0103: real time      1.0174
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5649: real time      1.5757

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3422055E-04  (-0.5428834E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0705325 magnetization 

  free energy =  -0.180053768514E+04  energy without entropy=  -0.180053767463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6911: real time      0.7192
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53768514 eV

  energy  without entropy=    -1800.53767463  energy(sigma->0) =    -1800.53767988
 
 d Force =-0.9704004E-02[-0.632E-01, 0.438E-01]  d Energy =-0.9465363E-02-0.239E-03
 d Force = 0.6133463E-01[-0.177E+00, 0.300E+00]  d Ewald  = 0.6144769E-01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.913415    0.995561
  FORCE total and by dimension   17.243626    2.417013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.537685  see above
  kinetic energy EKIN   =        11.237728
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.299957 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3277: real time      0.3952
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135954.40 KBytes
  max/ min on nodes  :       6980.95       4324.44

    ORTHCH:  cpu time      0.3349: real time      0.3369
     LOOP+:  cpu time     11.1120: real time     11.2952


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0665: real time      0.0671
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.9228: real time      3.9482
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0627: real time      4.0889

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2021868E-01  (-0.2397217E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0711393 magnetization 

  free energy =  -0.180051743224E+04  energy without entropy=  -0.180051740676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0939
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3486: real time      0.3511
  RMM-DIIS:  cpu time      1.2041: real time      1.2143
    ORTHCH:  cpu time      0.1362: real time      0.1369
       DOS:  cpu time      0.0047: real time      0.0048
    CHARGE:  cpu time      0.0548: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8545: real time      1.8707

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.1816723E-02  (-0.1897329E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0708652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  0.5331

  free energy =  -0.180051924896E+04  energy without entropy=  -0.180051922336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.4375: real time      1.4478
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0574: real time      2.0712

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5254337E-03  (-0.5260952E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0706383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.180051977440E+04  energy without entropy=  -0.180051974907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3471: real time      0.3492
  RMM-DIIS:  cpu time      0.9882: real time      0.9958
    ORTHCH:  cpu time      0.1388: real time      0.1404
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5446: real time      1.5565

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2920943E-04  (-0.5177849E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0706383 magnetization 

  free energy =  -0.180051980361E+04  energy without entropy=  -0.180051977857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6787: real time      0.6828
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51980361 eV

  energy  without entropy=    -1800.51977857  energy(sigma->0) =    -1800.51979109
 
 d Force =-0.1816597E-01[-0.717E-01, 0.353E-01]  d Energy =-0.1788153E-01-0.284E-03
 d Force = 0.8240521E-01[-0.154E+00, 0.319E+00]  d Ewald  = 0.8252652E-01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.905747    0.992272
  FORCE total and by dimension   17.186659    2.405877
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.519804  see above
  kinetic energy EKIN   =        11.219580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.300224 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3337: real time      0.3814
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135956.68 KBytes
  max/ min on nodes  :       6979.83       4325.09

    ORTHCH:  cpu time      0.3383: real time      0.3404
     LOOP+:  cpu time     11.2220: real time     11.3694


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0763
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8344: real time      3.8591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9790: real time      4.0047

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2854221E-01  (-0.3824477E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0719024 magnetization 

  free energy =  -0.180049123218E+04  energy without entropy=  -0.180049117234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0968
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.1935: real time      1.2018
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0068: real time      0.0068
    CHARGE:  cpu time      0.0739: real time      0.0742
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8671: real time      1.8813

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1831875E-02  (-0.1954498E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0714279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.180049306406E+04  energy without entropy=  -0.180049300174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.4470: real time      0.4494
  RMM-DIIS:  cpu time      1.4112: real time      1.4214
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1260: real time      2.1402

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4672780E-03  (-0.4627546E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0710117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  0.7738  0.7738

  free energy =  -0.180049353134E+04  energy without entropy=  -0.180049346978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.0163: real time      1.0235
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5799: real time      1.5913

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2755733E-04  (-0.5997617E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0710117 magnetization 

  free energy =  -0.180049355889E+04  energy without entropy=  -0.180049349894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6756: real time      0.6837
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49355889 eV

  energy  without entropy=    -1800.49349894  energy(sigma->0) =    -1800.49352892
 
 d Force =-0.2657198E-01[-0.801E-01, 0.270E-01]  d Energy =-0.2624471E-01-0.327E-03
 d Force = 0.1099019E+00[-0.125E+00, 0.345E+00]  d Ewald  = 0.1100443E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0877


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.884809    0.989594
  FORCE total and by dimension   17.140268    2.380793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.493559  see above
  kinetic energy EKIN   =        11.193031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.300528 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.050
 mean temperature <T/S>/<1/S>  :   290.050

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3485: real time      0.3871
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135943.95 KBytes
  max/ min on nodes  :       6976.69       4323.55

    ORTHCH:  cpu time      0.3376: real time      0.3395
     LOOP+:  cpu time     11.2671: real time     11.3979


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.8552: real time      3.8796
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9850: real time      4.0103

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3637008E-01  (-0.2495693E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0720882 magnetization 

  free energy =  -0.180045716126E+04  energy without entropy=  -0.180045701995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0626
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3491: real time      0.3517
  RMM-DIIS:  cpu time      1.2227: real time      1.2326
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8433: real time      1.8594

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1534686E-02  (-0.1601207E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0717908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816

  free energy =  -0.180045869595E+04  energy without entropy=  -0.180045855398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.4015: real time      0.4229
  RMM-DIIS:  cpu time      1.4657: real time      1.4849
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1370: real time      2.1792

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4001437E-03  (-0.3983893E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0715162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560  0.6560

  free energy =  -0.180045909609E+04  energy without entropy=  -0.180045895588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3501
  RMM-DIIS:  cpu time      0.9986: real time      1.0056
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5695

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2859029E-04  (-0.4538866E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0715162 magnetization 

  free energy =  -0.180045912468E+04  energy without entropy=  -0.180045898598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6785: real time      0.6826
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45912468 eV

  energy  without entropy=    -1800.45898598  energy(sigma->0) =    -1800.45905533
 
 d Force =-0.3470740E-01[-0.881E-01, 0.187E-01]  d Energy =-0.3443421E-01-0.273E-03
 d Force = 0.1418756E+00[-0.922E-01, 0.376E+00]  d Ewald  = 0.1420223E+00-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.1183


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.849843    0.987812
  FORCE total and by dimension   17.109399    2.341002
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.459125  see above
  kinetic energy EKIN   =        11.158358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.300766 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3325: real time      0.3820
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135937.38 KBytes
  max/ min on nodes  :       6976.28       4323.79

    ORTHCH:  cpu time      0.3390: real time      0.3409
     LOOP+:  cpu time     11.2273: real time     11.4223


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.7658: real time      3.7899
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8934: real time      3.9183

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4407288E-01  (-0.2560155E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0725981 magnetization 

  free energy =  -0.180041502321E+04  energy without entropy=  -0.180041472067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3421: real time      0.3443
  RMM-DIIS:  cpu time      1.1990: real time      1.2075
    ORTHCH:  cpu time      0.1376: real time      0.1382
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8121: real time      1.8241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1499484E-02  (-0.1580860E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0724528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796

  free energy =  -0.180041652270E+04  energy without entropy=  -0.180041621836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.4234: real time      1.4336
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0411: real time      2.0550

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3821902E-03  (-0.3782872E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0722624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676  0.6676

  free energy =  -0.180041690489E+04  energy without entropy=  -0.180041660411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0880
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      0.9862: real time      0.9934
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0043: real time      0.0043
    --------------------------------------------
      LOOP:  cpu time      1.5732: real time      1.5837

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2869118E-04  (-0.4461737E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0722624 magnetization 

  free energy =  -0.180041693358E+04  energy without entropy=  -0.180041663522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.8167: real time      0.8257
    FORCOR:  cpu time      0.1087: real time      0.1106
    FORHAR:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41693358 eV

  energy  without entropy=    -1800.41663522  energy(sigma->0) =    -1800.41678440
 
 d Force =-0.4240631E-01[-0.958E-01, 0.110E-01]  d Energy =-0.4219110E-01-0.215E-03
 d Force = 0.1766813E+00[-0.567E-01, 0.410E+00]  d Ewald  = 0.1768305E+00-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.804087    0.987194
  FORCE total and by dimension   17.098700    2.397469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.416934  see above
  kinetic energy EKIN   =        11.116004
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.300929 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.4325: real time      0.5117
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135938.18 KBytes
  max/ min on nodes  :       6975.09       4325.26

    ORTHCH:  cpu time      0.3708: real time      0.3729
     LOOP+:  cpu time     11.3116: real time     11.4917


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8380: real time      3.8649
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9691: real time      3.9970

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5126093E-01  (-0.2435180E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0738753 magnetization 

  free energy =  -0.180036564395E+04  energy without entropy=  -0.180036505354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3540
  RMM-DIIS:  cpu time      1.1921: real time      1.2027
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8104: real time      1.8269

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1626978E-02  (-0.1704359E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0734994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.180036727093E+04  energy without entropy=  -0.180036668230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3490: real time      0.3511
  RMM-DIIS:  cpu time      1.4258: real time      1.4367
    ORTHCH:  cpu time      0.1345: real time      0.1352
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0671: real time      0.0674
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0688

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4409685E-03  (-0.4381180E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0731647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582  0.6582

  free energy =  -0.180036771190E+04  energy without entropy=  -0.180036713105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0953
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3690: real time      0.3714
  RMM-DIIS:  cpu time      0.9833: real time      0.9908
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5785: real time      1.6104

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3254436E-04  (-0.4597037E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0731647 magnetization 

  free energy =  -0.180036774445E+04  energy without entropy=  -0.180036716679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6778: real time      0.6822
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36774445 eV

  energy  without entropy=    -1800.36716679  energy(sigma->0) =    -1800.36745562
 
 d Force =-0.4944546E-01[-0.103E+00, 0.372E-02]  d Energy =-0.4918913E-01-0.256E-03
 d Force = 0.2130741E+00[-0.197E-01, 0.446E+00]  d Ewald  = 0.2132302E+00-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.744227    0.988069
  FORCE total and by dimension   17.113864    2.436649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.367744  see above
  kinetic energy EKIN   =        11.066638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301106 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3470: real time      0.3618
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.55 KBytes
  max/ min on nodes  :       6977.45       4321.45

    ORTHCH:  cpu time      0.3353: real time      0.3373
     LOOP+:  cpu time     11.1245: real time     11.2614


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      4.3255: real time      4.3528
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0675: real time      0.0678
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.4687: real time      4.4970

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5719132E-01  (-0.2402653E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0745664 magnetization 

  free energy =  -0.180031052058E+04  energy without entropy=  -0.180030950564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3501
  RMM-DIIS:  cpu time      1.1937: real time      1.2029
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563200E-02  (-0.1637287E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0745709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.180031208378E+04  energy without entropy=  -0.180031106987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      1.4310: real time      1.4426
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0487: real time      2.0640

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4292165E-03  (-0.4301713E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0745528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041  0.6041

  free energy =  -0.180031251299E+04  energy without entropy=  -0.180031150927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0931
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      0.9826: real time      0.9899
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5425: real time      1.5855

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2970951E-04  (-0.4585617E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0745528 magnetization 

  free energy =  -0.180031254270E+04  energy without entropy=  -0.180031154286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6797: real time      0.6840
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31254270 eV

  energy  without entropy=    -1800.31154286  energy(sigma->0) =    -1800.31204278
 
 d Force =-0.5545812E-01[-0.108E+00,-0.244E-02]  d Energy =-0.5520174E-01-0.256E-03
 d Force = 0.2501555E+00[ 0.180E-01, 0.482E+00]  d Ewald  = 0.2502974E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.675133    0.990472
  FORCE total and by dimension   17.155477    2.476194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.312543  see above
  kinetic energy EKIN   =        11.011287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301256 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3479: real time      0.3620
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135942.15 KBytes
  max/ min on nodes  :       6975.91       4322.29

    ORTHCH:  cpu time      0.3406: real time      0.3430
     LOOP+:  cpu time     11.5961: real time     11.7230


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.8322: real time      3.8587
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9637: real time      3.9911

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6152979E-01  (-0.2507842E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0765063 magnetization 

  free energy =  -0.180025098321E+04  energy without entropy=  -0.180024943001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3462: real time      0.3485
  RMM-DIIS:  cpu time      1.1940: real time      1.2027
    ORTHCH:  cpu time      0.1950: real time      0.2011
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8648: real time      1.8828

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1439223E-02  (-0.1522854E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0761279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5818
  0.5818

  free energy =  -0.180025242243E+04  energy without entropy=  -0.180025086629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3823: real time      0.3857
  RMM-DIIS:  cpu time      1.6211: real time      1.6321
    ORTHCH:  cpu time      0.1609: real time      0.1617
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2992: real time      2.3153

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3758103E-03  (-0.3790865E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0758387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908  0.6908

  free energy =  -0.180025279824E+04  energy without entropy=  -0.180025125482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0644
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.4879: real time      0.4906
  RMM-DIIS:  cpu time      0.9882: real time      0.9957
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6903: real time      1.7037

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1816470E-04  (-0.4319427E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0758387 magnetization 

  free energy =  -0.180025281641E+04  energy without entropy=  -0.180025127915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6764: real time      0.6808
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25281641 eV

  energy  without entropy=    -1800.25127915  energy(sigma->0) =    -1800.25204778
 
 d Force =-0.6003380E-01[-0.113E+00,-0.745E-02]  d Energy =-0.5972630E-01-0.307E-03
 d Force = 0.2876386E+00[ 0.561E-01, 0.519E+00]  d Ewald  = 0.2877570E+00-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.595448    0.994292
  FORCE total and by dimension   17.221649    2.523582
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.252816  see above
  kinetic energy EKIN   =        10.951387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301430 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3465: real time      0.3600
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.16 KBytes
  max/ min on nodes  :       6978.36       4321.81

    ORTHCH:  cpu time      0.3383: real time      0.3403
     LOOP+:  cpu time     11.5319: real time     11.6343


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8209: real time      3.8467
       DOS:  cpu time      0.0067: real time      0.0067
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9542: real time      3.9808

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6400040E-01  (-0.2204007E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0777304 magnetization 

  free energy =  -0.180018879784E+04  energy without entropy=  -0.180018666661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3496: real time      0.3520
  RMM-DIIS:  cpu time      1.1898: real time      1.1999
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8100: real time      1.8240

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1383478E-02  (-0.1498504E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0778437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974

  free energy =  -0.180019018132E+04  energy without entropy=  -0.180018798100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3514: real time      0.3537
  RMM-DIIS:  cpu time      1.4414: real time      1.4572
    ORTHCH:  cpu time      0.1362: real time      0.1368
       DOS:  cpu time      0.0055: real time      0.0055
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0631: real time      2.0827

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3667675E-03  (-0.3709724E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0777171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.7579  0.7579

  free energy =  -0.180019054809E+04  energy without entropy=  -0.180018838081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0835
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      0.9982: real time      1.0056
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5603: real time      1.5928

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1200586E-04  (-0.4528611E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0777171 magnetization 

  free energy =  -0.180019056009E+04  energy without entropy=  -0.180018838331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0582
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.7228: real time      0.7268
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19056009 eV

  energy  without entropy=    -1800.18838331  energy(sigma->0) =    -1800.18947170
 
 d Force =-0.6249895E-01[-0.114E+00,-0.105E-01]  d Energy =-0.6225631E-01-0.243E-03
 d Force = 0.3252318E+00[ 0.946E-01, 0.556E+00]  d Ewald  = 0.3253425E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.544366    0.999518
  FORCE total and by dimension   17.312157    2.522550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.190560  see above
  kinetic energy EKIN   =        10.889044
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301516 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3487: real time      0.3633
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135932.40 KBytes
  max/ min on nodes  :       6978.14       4319.55

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.1475: real time     11.2675


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7757: real time      3.8006
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9076: real time      3.9334

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6399711E-01  (-0.1920429E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0800032 magnetization 

  free energy =  -0.180012655097E+04  energy without entropy=  -0.180012369322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.1887: real time      1.1993
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8066: real time      1.8210

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1317153E-02  (-0.1423286E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0794808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  0.5982

  free energy =  -0.180012786813E+04  energy without entropy=  -0.180012506797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.4293: real time      1.4415
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0457: real time      2.0614

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3565728E-03  (-0.3605078E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0792767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  0.7707  0.7707

  free energy =  -0.180012822470E+04  energy without entropy=  -0.180012540163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3472: real time      0.3494
  RMM-DIIS:  cpu time      0.9735: real time      0.9805
    ORTHCH:  cpu time      0.1408: real time      0.1414
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5327: real time      1.5431

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1328638E-04  (-0.4397514E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0792767 magnetization 

  free energy =  -0.180012823799E+04  energy without entropy=  -0.180012544436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6852: real time      0.6893
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12823799 eV

  energy  without entropy=    -1800.12544436  energy(sigma->0) =    -1800.12684117
 
 d Force =-0.6260317E-01[-0.114E+00,-0.111E-01]  d Energy =-0.6232210E-01-0.281E-03
 d Force = 0.3625178E+00[ 0.133E+00, 0.592E+00]  d Ewald  = 0.3626048E+00-0.870E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.499171    1.005792
  FORCE total and by dimension   17.420833    2.473096
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.128238  see above
  kinetic energy EKIN   =        10.826611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301627 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3312: real time      0.3929
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135920.94 KBytes
  max/ min on nodes  :       6977.92       4316.75

    ORTHCH:  cpu time      0.3330: real time      0.3350
     LOOP+:  cpu time     10.9945: real time     11.1347


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9618: real time      3.9891
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0909: real time      4.1191

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6152714E-01  (-0.2068945E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0806352 magnetization 

  free energy =  -0.180006669756E+04  energy without entropy=  -0.180006339232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3646: real time      0.3669
  RMM-DIIS:  cpu time      1.2610: real time      1.2691
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9179: real time      1.9300

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1290033E-02  (-0.1372432E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0818080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  0.6724

  free energy =  -0.180006798760E+04  energy without entropy=  -0.180006423890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.4176: real time      1.4283
    ORTHCH:  cpu time      0.1361: real time      0.1367
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0378: real time      2.0521

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3318820E-03  (-0.3333365E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0811087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5694
  0.5694  0.5694

  free energy =  -0.180006831948E+04  energy without entropy=  -0.180006489286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3482: real time      0.3503
  RMM-DIIS:  cpu time      0.9806: real time      0.9875
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5411: real time      1.5513

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2609612E-04  (-0.3866018E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0811087 magnetization 

  free energy =  -0.180006834557E+04  energy without entropy=  -0.180006477812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6831: real time      0.6870
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06834557 eV

  energy  without entropy=    -1800.06477812  energy(sigma->0) =    -1800.06656185
 
 d Force =-0.6015312E-01[-0.111E+00,-0.936E-02]  d Energy =-0.5989241E-01-0.261E-03
 d Force = 0.3985448E+00[ 0.170E+00, 0.627E+00]  d Ewald  = 0.3986050E+00-0.603E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0861


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.750794    1.012563
  FORCE total and by dimension   17.538103    2.435722
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.068346  see above
  kinetic energy EKIN   =        10.766624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301721 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3750: real time      0.4335
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135927.42 KBytes
  max/ min on nodes  :       6978.60       4318.45

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.3319: real time     11.4978


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.6801: real time      3.7042
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8105: real time      3.8355

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.5647605E-01  (-0.2350489E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0834671 magnetization 

  free energy =  -0.180001184343E+04  energy without entropy=  -0.180000759367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3482: real time      0.3502
  RMM-DIIS:  cpu time      1.3020: real time      1.3123
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9177: real time      1.9316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1376943E-02  (-0.1440143E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0826074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983

  free energy =  -0.180001322037E+04  energy without entropy=  -0.180000925850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4272: real time      0.4295
  RMM-DIIS:  cpu time      1.4145: real time      1.4247
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1122: real time      2.1262

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3231463E-03  (-0.3251438E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0831072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442  0.5442

  free energy =  -0.180001354352E+04  energy without entropy=  -0.180000932548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0639
    SETDIJ:  cpu time      0.0099: real time      0.0195
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      0.9705: real time      0.9775
    ORTHCH:  cpu time      0.1389: real time      0.1394
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5346: real time      1.5546

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3187636E-04  (-0.4102137E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0831072 magnetization 

  free energy =  -0.180001357539E+04  energy without entropy=  -0.180000948393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6762: real time      0.6803
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0494: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01357539 eV

  energy  without entropy=    -1800.00948393  energy(sigma->0) =    -1800.01152966
 
 d Force =-0.5506980E-01[-0.105E+00,-0.490E-02]  d Energy =-0.5477018E-01-0.300E-03
 d Force = 0.4320704E+00[ 0.205E+00, 0.660E+00]  d Ewald  = 0.4321114E+00-0.410E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.027536    1.019621
  FORCE total and by dimension   17.660346    2.455200
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.013575  see above
  kinetic energy EKIN   =        10.711710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301866 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3478: real time      0.3604
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.02 KBytes
  max/ min on nodes  :       6977.59       4316.32

    ORTHCH:  cpu time      0.3379: real time      0.3399
     LOOP+:  cpu time     11.0905: real time     11.2024


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7408: real time      3.7652
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8712: real time      3.8965

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4896696E-01  (-0.2159880E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0842649 magnetization 

  free energy =  -0.179996457655E+04  energy without entropy=  -0.179995978375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0897
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.1947: real time      1.2048
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8418: real time      1.8557

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1356153E-02  (-0.1446116E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0845494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6306
  0.6306

  free energy =  -0.179996593271E+04  energy without entropy=  -0.179996117210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3670: real time      0.3691
  RMM-DIIS:  cpu time      1.4133: real time      1.4236
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0515: real time      2.0655

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3206140E-03  (-0.3269407E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0847494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5828
  0.5828  0.5828

  free energy =  -0.179996625332E+04  energy without entropy=  -0.179996151058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3493: real time      0.3514
  RMM-DIIS:  cpu time      0.9646: real time      0.9764
    ORTHCH:  cpu time      0.1368: real time      0.1379
       DOS:  cpu time      0.0046: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.5263: real time      1.5422

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.1982414E-04  (-0.3987114E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0847494 magnetization 

  free energy =  -0.179996627315E+04  energy without entropy=  -0.179996151577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7141: real time      0.7184
    FORCOR:  cpu time      0.1073: real time      0.1076
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.96627315 eV

  energy  without entropy=    -1799.96151577  energy(sigma->0) =    -1799.96389446
 
 d Force =-0.4752061E-01[-0.971E-01, 0.204E-02]  d Energy =-0.4730225E-01-0.218E-03
 d Force = 0.4606736E+00[ 0.234E+00, 0.687E+00]  d Ewald  = 0.4606912E+00-0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.304575    1.026370
  FORCE total and by dimension   17.777255    2.722632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.966273  see above
  kinetic energy EKIN   =        10.664317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.301956 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.445
 mean temperature <T/S>/<1/S>  :   282.445

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3371: real time      0.4188
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.59 KBytes
  max/ min on nodes  :       6979.02       4316.63

    ORTHCH:  cpu time      0.3406: real time      0.3425
     LOOP+:  cpu time     11.0404: real time     11.2031


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0123
     EDDAV:  cpu time      3.8617: real time      3.8877
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9940: real time      4.0210

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3927253E-01  (-0.1980487E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0854824 magnetization 

  free energy =  -0.179992698079E+04  energy without entropy=  -0.179992184364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0625
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3506: real time      0.3529
  RMM-DIIS:  cpu time      1.1873: real time      1.1958
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8229

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1426849E-02  (-0.1612100E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0865663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616

  free energy =  -0.179992840764E+04  energy without entropy=  -0.179992286101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.3476: real time      0.3503
  RMM-DIIS:  cpu time      1.4904: real time      1.5008
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.1076: real time      2.1222

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4047636E-03  (-0.4163667E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0855465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6320
  0.6320  0.6320

  free energy =  -0.179992881240E+04  energy without entropy=  -0.179992367556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      0.9725: real time      0.9795
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5333: real time      1.5436

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.1503547E-04  (-0.4277973E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0855465 magnetization 

  free energy =  -0.179992882744E+04  energy without entropy=  -0.179992330596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6830
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92882744 eV

  energy  without entropy=    -1799.92330596  energy(sigma->0) =    -1799.92606670
 
 d Force =-0.3768734E-01[-0.866E-01, 0.112E-01]  d Energy =-0.3744571E-01-0.242E-03
 d Force = 0.4818757E+00[ 0.256E+00, 0.708E+00]  d Ewald  = 0.4818742E+00 0.154E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.579600    1.032694
  FORCE total and by dimension   17.886784    2.993848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.928827  see above
  kinetic energy EKIN   =        10.626723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.302105 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3665: real time      0.3832
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.20 KBytes
  max/ min on nodes  :       6981.50       4316.49

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.1788: real time     11.2742


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      3.9360: real time      3.9607
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0637: real time      4.0895

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2797312E-01  (-0.3090716E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0867106 magnetization 

  free energy =  -0.179990083928E+04  energy without entropy=  -0.179989492428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0629
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3478: real time      0.3499
  RMM-DIIS:  cpu time      1.1918: real time      1.2003
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565819E-02  (-0.1733932E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0865953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815

  free energy =  -0.179990240510E+04  energy without entropy=  -0.179989682132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.4126: real time      1.4227
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0303: real time      2.0439

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3880591E-03  (-0.3969666E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0880432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5770
  0.5770  0.5770

  free energy =  -0.179990279316E+04  energy without entropy=  -0.179989677275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3422: real time      0.3443
  RMM-DIIS:  cpu time      0.9948: real time      1.0023
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5490: real time      1.5597

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2399350E-04  (-0.4726009E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0880432 magnetization 

  free energy =  -0.179990281715E+04  energy without entropy=  -0.179989715628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6834
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90281715 eV

  energy  without entropy=    -1799.89715628  energy(sigma->0) =    -1799.89998672
 
 d Force =-0.2620515E-01[-0.749E-01, 0.225E-01]  d Energy =-0.2601029E-01-0.195E-03
 d Force = 0.4924752E+00[ 0.266E+00, 0.719E+00]  d Ewald  = 0.4924467E+00 0.285E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.843833    1.038129
  FORCE total and by dimension   17.980920    3.246035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.902817  see above
  kinetic energy EKIN   =        10.600567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.302250 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3470: real time      0.3605
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.46 KBytes
  max/ min on nodes  :       6981.68       4317.19

    ORTHCH:  cpu time      0.3410: real time      0.3429
     LOOP+:  cpu time     11.1748: real time     11.2833


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8450: real time      3.8699
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9775: real time      4.0032

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1551237E-01  (-0.2339221E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0878429 magnetization 

  free energy =  -0.179988728079E+04  energy without entropy=  -0.179988109103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3492: real time      0.3513
  RMM-DIIS:  cpu time      1.2209: real time      1.2342
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0098: real time      0.0098
    CHARGE:  cpu time      0.1040: real time      0.1043
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8945: real time      1.9114

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1465014E-02  (-0.1594860E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0891540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6207
  0.6207

  free energy =  -0.179988874580E+04  energy without entropy=  -0.179988209604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0103: real time      0.0120
    EDDIAG:  cpu time      0.3539: real time      0.3561
  RMM-DIIS:  cpu time      1.4823: real time      1.4929
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1051: real time      2.1217

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3352969E-03  (-0.3537173E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0876410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4563
  0.4563  0.4563

  free energy =  -0.179988908110E+04  energy without entropy=  -0.179988306360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4061: real time      0.4084
  RMM-DIIS:  cpu time      0.9985: real time      1.0054
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6380: real time      1.6483

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2210803E-04  (-0.4260903E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0876410 magnetization 

  free energy =  -0.179988910320E+04  energy without entropy=  -0.179988270478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6790: real time      0.6836
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88910320 eV

  energy  without entropy=    -1799.88270478  energy(sigma->0) =    -1799.88590399
 
 d Force =-0.1387645E-01[-0.623E-01, 0.346E-01]  d Energy =-0.1371395E-01-0.163E-03
 d Force = 0.4886886E+00[ 0.262E+00, 0.716E+00]  d Ewald  = 0.4886517E+00 0.369E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     4.093451    1.042675
  FORCE total and by dimension   18.059656    3.477144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.889103  see above
  kinetic energy EKIN   =        10.586696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.302407 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3340: real time      0.3840
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.53 KBytes
  max/ min on nodes  :       6980.23       4315.42

    ORTHCH:  cpu time      0.3375: real time      0.3394
     LOOP+:  cpu time     11.3181: real time     11.4766


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0113
     EDDAV:  cpu time      3.9101: real time      3.9340
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0394: real time      4.0644

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2663775E-02  (-0.1711119E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0884661 magnetization 

  free energy =  -0.179988641732E+04  energy without entropy=  -0.179987958023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0631
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3508: real time      0.3529
  RMM-DIIS:  cpu time      1.1943: real time      1.2030
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8175: real time      1.8305

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1268998E-02  (-0.1658447E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0879363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7204
  0.7204

  free energy =  -0.179988768632E+04  energy without entropy=  -0.179988139678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.4171: real time      1.4273
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0361: real time      2.0499

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3710932E-03  (-0.3949719E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0906331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5312
  0.5312  0.5312

  free energy =  -0.179988805741E+04  energy without entropy=  -0.179988088137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3859: real time      0.3910
  RMM-DIIS:  cpu time      0.9846: real time      0.9917
    ORTHCH:  cpu time      0.1941: real time      0.1949
       DOS:  cpu time      0.0160: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time      1.6509: real time      1.6643

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.5061498E-05  (-0.4374456E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0906331 magnetization 

  free energy =  -0.179988806247E+04  energy without entropy=  -0.179988158853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6820: real time      0.6861
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88806247 eV

  energy  without entropy=    -1799.88158853  energy(sigma->0) =    -1799.88482550
 
 d Force =-0.1246866E-02[-0.496E-01, 0.472E-01]  d Energy =-0.1040730E-02-0.206E-03
 d Force = 0.4673860E+00[ 0.239E+00, 0.696E+00]  d Ewald  = 0.4673333E+00 0.526E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.314092    1.045980
  FORCE total and by dimension   18.116912    3.675782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.888062  see above
  kinetic energy EKIN   =        10.585409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.302654 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3330: real time      0.3830
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135942.31 KBytes
  max/ min on nodes  :       6983.22       4314.47

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.2497: real time     11.3907


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7571: real time      3.7823
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8887: real time      3.9147

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9316030E-02  (-0.2648102E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0883005 magnetization 

  free energy =  -0.179989737344E+04  energy without entropy=  -0.179989054746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.1909: real time      1.1996
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8081: real time      1.8215

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1467423E-02  (-0.1886540E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0908787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229

  free energy =  -0.179989884087E+04  energy without entropy=  -0.179989114234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.3912: real time      1.4022
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0135: real time      2.0281

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3801616E-03  (-0.3963659E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0873623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4687
  0.5602  0.3773

  free energy =  -0.179989922103E+04  energy without entropy=  -0.179989295889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0949: real time      0.0955
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3449: real time      0.3487
  RMM-DIIS:  cpu time      1.0365: real time      1.0441
    ORTHCH:  cpu time      0.1582: real time      0.1588
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6594

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2717192E-05  (-0.5300623E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0873623 magnetization 

  free energy =  -0.179989922374E+04  energy without entropy=  -0.179989209053E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6794: real time      0.6837
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.89922374 eV

  energy  without entropy=    -1799.89209053  energy(sigma->0) =    -1799.89565714
 
 d Force = 0.1102561E-01[-0.375E-01, 0.595E-01]  d Energy = 0.1116127E-01-0.136E-03
 d Force = 0.4250390E+00[ 0.195E+00, 0.655E+00]  d Ewald  = 0.4249782E+00 0.608E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.500263    1.047986
  FORCE total and by dimension   18.151656    3.837973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.899224  see above
  kinetic energy EKIN   =        10.596347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.302877 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3316: real time      0.3890
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135944.91 KBytes
  max/ min on nodes  :       6981.88       4314.10

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.0567: real time     11.2178


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9164: real time      3.9431
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0645: real time      0.0648
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0540: real time      4.0816

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2063436E-01  (-0.2116421E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0890125 magnetization 

  free energy =  -0.179991985539E+04  energy without entropy=  -0.179991220571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.4085: real time      0.4108
  RMM-DIIS:  cpu time      2.1918: real time      2.2045
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8933: real time      2.9098

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1428716E-02  (-0.1911127E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0875178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  0.7102

  free energy =  -0.179992128411E+04  energy without entropy=  -0.179991465725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3585: real time      0.3620
  RMM-DIIS:  cpu time      1.3835: real time      1.3992
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0128: real time      2.0334

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3892766E-03  (-0.4220620E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0921758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4609
  0.5628  0.3590

  free energy =  -0.179992167339E+04  energy without entropy=  -0.179991342836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0624
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3463: real time      0.3484
  RMM-DIIS:  cpu time      1.0428: real time      1.0506
    ORTHCH:  cpu time      0.1363: real time      0.1370
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5996: real time      1.6130

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) : 0.6889146E-05  (-0.5196040E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0921758 magnetization 

  free energy =  -0.179992166650E+04  energy without entropy=  -0.179991447983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0539: real time      0.0541
    FORNL :  cpu time      0.6784: real time      0.6824
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92166650 eV

  energy  without entropy=    -1799.91447983  energy(sigma->0) =    -1799.91807316
 
 d Force = 0.2237009E-01[-0.263E-01, 0.710E-01]  d Energy = 0.2244275E-01-0.727E-04
 d Force = 0.3592997E+00[ 0.127E+00, 0.592E+00]  d Ewald  = 0.3592305E+00 0.692E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0846


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.645889    1.048779
  FORCE total and by dimension   18.165379    3.958688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.921666  see above
  kinetic energy EKIN   =        10.618593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.303073 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3461: real time      0.3596
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135945.62 KBytes
  max/ min on nodes  :       6982.94       4314.24

    ORTHCH:  cpu time      0.3376: real time      0.3403
     LOOP+:  cpu time     12.2917: real time     12.4248


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.9963: real time      4.0239
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1259: real time      4.1544

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3030841E-01  (-0.2683130E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0880343 magnetization 

  free energy =  -0.179995198180E+04  energy without entropy=  -0.179994475149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.4112: real time      0.4141
  RMM-DIIS:  cpu time      1.2016: real time      1.2116
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8802: real time      1.8945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582155E-02  (-0.2308710E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0910568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  0.7367

  free energy =  -0.179995356395E+04  energy without entropy=  -0.179994524807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3486: real time      0.3510
  RMM-DIIS:  cpu time      1.3940: real time      1.4144
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0135: real time      2.0378

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4689461E-03  (-0.4978328E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0864334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4774
  0.5919  0.3629

  free energy =  -0.179995403290E+04  energy without entropy=  -0.179994751231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0625
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3485: real time      0.3506
  RMM-DIIS:  cpu time      1.0761: real time      1.0839
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6374: real time      1.6501

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) : 0.1886809E-04  (-0.6141751E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0864334 magnetization 

  free energy =  -0.179995401403E+04  energy without entropy=  -0.179994634935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6780: real time      0.6821
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95401403 eV

  energy  without entropy=    -1799.94634935  energy(sigma->0) =    -1799.95018169
 
 d Force = 0.3223340E-01[-0.168E-01, 0.812E-01]  d Energy = 0.3234753E-01-0.114E-03
 d Force = 0.2676628E+00[ 0.320E-01, 0.503E+00]  d Ewald  = 0.2675860E+00 0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.742078    1.048111
  FORCE total and by dimension   18.153815    4.032643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.954014  see above
  kinetic energy EKIN   =        10.650661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.303353 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3462: real time      0.3589
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135946.77 KBytes
  max/ min on nodes  :       6984.02       4310.65

    ORTHCH:  cpu time      0.3368: real time      0.3388
     LOOP+:  cpu time     11.3691: real time     11.4735


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.7811: real time      3.8058
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9114: real time      3.9371

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3785367E-01  (-0.3397076E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0878563 magnetization 

  free energy =  -0.179999188657E+04  energy without entropy=  -0.179998377101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3631: real time      0.3653
  RMM-DIIS:  cpu time      1.1934: real time      1.2023
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8263: real time      1.8388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1692155E-02  (-0.2380002E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0861415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342

  free energy =  -0.179999357872E+04  energy without entropy=  -0.179998665444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3519
  RMM-DIIS:  cpu time      1.3986: real time      1.4139
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0165: real time      2.0353

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4493264E-03  (-0.4737084E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0916767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  0.6094  0.3389

  free energy =  -0.179999402805E+04  energy without entropy=  -0.179998516793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1092: real time      0.1099
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3591: real time      0.3615
  RMM-DIIS:  cpu time      1.1127: real time      1.1278
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.7341: real time      1.7529

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) : 0.3900393E-05  (-0.6954547E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0916767 magnetization 

  free energy =  -0.179999402415E+04  energy without entropy=  -0.179998645787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7187: real time      0.7231
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99402415 eV

  energy  without entropy=    -1799.98645787  energy(sigma->0) =    -1799.99024101
 
 d Force = 0.3998194E-01[-0.943E-02, 0.894E-01]  d Energy = 0.4001012E-01-0.282E-04
 d Force = 0.1490013E+00[-0.901E-01, 0.388E+00]  d Ewald  = 0.1489215E+00 0.798E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.785886    1.046020
  FORCE total and by dimension   18.117602    4.056044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.994024  see above
  kinetic energy EKIN   =        10.690446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.303578 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3374: real time      0.3725
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.58 KBytes
  max/ min on nodes  :       6986.28       4310.14

    ORTHCH:  cpu time      0.3405: real time      0.3425
     LOOP+:  cpu time     11.2368: real time     11.3683


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7947: real time      3.8202
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9302: real time      3.9567

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4296881E-01  (-0.2713155E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0857251 magnetization 

  free energy =  -0.180003699686E+04  energy without entropy=  -0.180002956022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0945
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3510
  RMM-DIIS:  cpu time      1.2635: real time      1.2720
    ORTHCH:  cpu time      0.1358: real time      0.1365
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9162: real time      1.9285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716302E-02  (-0.2565751E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0889711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264

  free energy =  -0.180003871316E+04  energy without entropy=  -0.180003021600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      1.3848: real time      1.3951
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0025: real time      2.0166

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.4982324E-03  (-0.5479676E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0847091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4725
  0.5476  0.3974

  free energy =  -0.180003921139E+04  energy without entropy=  -0.180003241112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3500: real time      0.3522
  RMM-DIIS:  cpu time      1.1067: real time      1.1153
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.6694: real time      1.6823

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1234115E-04  (-0.7010930E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0847091 magnetization 

  free energy =  -0.180003919905E+04  energy without entropy=  -0.180003128986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6783: real time      0.6826
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0729: real time      0.0736
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03919905 eV

  energy  without entropy=    -1800.03128986  energy(sigma->0) =    -1800.03524446
 
 d Force = 0.4510260E-01[-0.494E-02, 0.951E-01]  d Energy = 0.4517490E-01-0.723E-04
 d Force = 0.2335877E-02[-0.241E+00, 0.245E+00]  d Ewald  = 0.2255934E-02 0.799E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0859


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.779394    1.042626
  FORCE total and by dimension   18.058813    4.032637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.039199  see above
  kinetic energy EKIN   =        10.735319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.303880 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3439: real time      0.3587
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135957.49 KBytes
  max/ min on nodes  :       6987.45       4310.91

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.2616: real time     11.3553


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      3.8317: real time      3.8566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9602: real time      3.9859

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4487905E-01  (-0.4290899E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0848257 magnetization 

  free energy =  -0.180008409044E+04  energy without entropy=  -0.180007593242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3521: real time      0.3543
  RMM-DIIS:  cpu time      1.1884: real time      1.1972
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8093: real time      1.8217

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1811207E-02  (-0.2697998E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0835439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  0.7688

  free energy =  -0.180008590165E+04  energy without entropy=  -0.180007881870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3511: real time      0.3534
  RMM-DIIS:  cpu time      1.3653: real time      1.3754
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9844: real time      1.9981

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.5049872E-03  (-0.5288336E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0888567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.6332  0.3573

  free energy =  -0.180008640664E+04  energy without entropy=  -0.180007751974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.0899: real time      1.0983
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6496: real time      1.6624

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) : 0.1787659E-05  (-0.7431102E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0888567 magnetization 

  free energy =  -0.180008640485E+04  energy without entropy=  -0.180007878451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0564
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6796: real time      0.6838
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08640485 eV

  energy  without entropy=    -1800.07878451  energy(sigma->0) =    -1800.08259468
 
 d Force = 0.4714626E-01[-0.351E-02, 0.978E-01]  d Energy = 0.4720580E-01-0.595E-04
 d Force =-0.1716205E+00[-0.418E+00, 0.751E-01]  d Ewald  =-0.1716886E+00 0.681E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.719620    1.038170
  FORCE total and by dimension   17.981630    3.961050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.086405  see above
  kinetic energy EKIN   =        10.782223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.304182 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   275.487
 mean temperature <T/S>/<1/S>  :   275.487

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3490: real time      0.3682
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135958.30 KBytes
  max/ min on nodes  :       6986.59       4310.13

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.1246: real time     11.2254


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.8620: real time      3.8880
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9931: real time      4.0199

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4365376E-01  (-0.2881807E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0826580 magnetization 

  free energy =  -0.180013006040E+04  energy without entropy=  -0.180012268458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3439: real time      0.3460
  RMM-DIIS:  cpu time      1.2694: real time      1.2783
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9046: real time      1.9171

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800681E-02  (-0.2803632E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0854357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472

  free energy =  -0.180013186108E+04  energy without entropy=  -0.180012357176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3923: real time      0.3946
  RMM-DIIS:  cpu time      1.3681: real time      1.3781
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0308: real time      2.0446

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.4973122E-03  (-0.5566157E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0819008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4894
  0.5552  0.4236

  free energy =  -0.180013235839E+04  energy without entropy=  -0.180012550413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3512: real time      0.3535
  RMM-DIIS:  cpu time      1.1548: real time      1.1638
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7172: real time      1.7299

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1077214E-04  (-0.8415097E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0819008 magnetization 

  free energy =  -0.180013236916E+04  energy without entropy=  -0.180012456084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6782: real time      0.6824
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13236916 eV

  energy  without entropy=    -1800.12456084  energy(sigma->0) =    -1800.12846500
 
 d Force = 0.4586421E-01[-0.556E-02, 0.973E-01]  d Energy = 0.4596432E-01-0.100E-03
 d Force =-0.3716406E+00[-0.622E+00,-0.121E+00]  d Ewald  =-0.3717089E+00 0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0860


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.606645    1.032569
  FORCE total and by dimension   17.884616    3.841074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132369  see above
  kinetic energy EKIN   =        10.827829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.304540 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3272: real time      0.4059
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135955.46 KBytes
  max/ min on nodes  :       6985.87       4311.84

    ORTHCH:  cpu time      0.3373: real time      0.3392
     LOOP+:  cpu time     11.3394: real time     11.5094


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      3.8573: real time      3.8822
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9872: real time      4.0131

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3885618E-01  (-0.3590244E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0812241 magnetization 

  free energy =  -0.180017121457E+04  energy without entropy=  -0.180016343519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3486: real time      0.3511
  RMM-DIIS:  cpu time      1.2287: real time      1.2384
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8473: real time      1.8609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1677589E-02  (-0.2821397E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0804289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875

  free energy =  -0.180017289216E+04  energy without entropy=  -0.180016591138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.3567: real time      1.3963
    ORTHCH:  cpu time      0.1356: real time      0.1362
       DOS:  cpu time      0.0180: real time      0.0180
    CHARGE:  cpu time      0.0542: real time      0.0544
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9862: real time      2.0295

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.5121295E-03  (-0.5486373E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0841452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  0.5340  0.5340

  free energy =  -0.180017340429E+04  energy without entropy=  -0.180016512975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3517: real time      0.3539
  RMM-DIIS:  cpu time      1.0990: real time      1.1135
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6623: real time      1.6802

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) :-0.8682182E-05  (-0.7906126E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0841452 magnetization 

  free energy =  -0.180017341297E+04  energy without entropy=  -0.180016614173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6823
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17341297 eV

  energy  without entropy=    -1800.16614173  energy(sigma->0) =    -1800.16977735
 
 d Force = 0.4097845E-01[-0.112E-01, 0.932E-01]  d Energy = 0.4104381E-01-0.654E-04
 d Force =-0.5947795E+00[-0.849E+00,-0.341E+00]  d Ewald  =-0.5948455E+00 0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.448055    1.026612
  FORCE total and by dimension   17.781440    3.681807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.173413  see above
  kinetic energy EKIN   =        10.868561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.304852 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3326: real time      0.3839
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.91 KBytes
  max/ min on nodes  :       6985.49       4312.69

    ORTHCH:  cpu time      0.3393: real time      0.3414
     LOOP+:  cpu time     11.1868: real time     11.3654


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.7302: real time      3.7549
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8599: real time      3.8855

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3036458E-01  (-0.3174774E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0782477 magnetization 

  free energy =  -0.180020376887E+04  energy without entropy=  -0.180019680112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.1978: real time      1.2063
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8128: real time      1.8248

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1725187E-02  (-0.2918144E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0804568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  0.7728

  free energy =  -0.180020549406E+04  energy without entropy=  -0.180019788863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3498: real time      0.3518
  RMM-DIIS:  cpu time      1.3482: real time      1.3580
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9663: real time      1.9797

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.4774718E-03  (-0.5318408E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0782108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5694
  0.5694  0.5694

  free energy =  -0.180020597153E+04  energy without entropy=  -0.180019932655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3465: real time      0.3488
  RMM-DIIS:  cpu time      1.1351: real time      1.1490
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6918: real time      1.7091

 eigenvalue-minimisations  :  1403
 total energy-change (2. order) :-0.1481888E-04  (-0.8387833E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0782108 magnetization 

  free energy =  -0.180020598635E+04  energy without entropy=  -0.180019860244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6824
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20598635 eV

  energy  without entropy=    -1800.19860244  energy(sigma->0) =    -1800.20229439
 
 d Force = 0.3249107E-01[-0.206E-01, 0.855E-01]  d Energy = 0.3257338E-01-0.823E-04
 d Force =-0.8373208E+00[-0.109E+01,-0.580E+00]  d Ewald  =-0.8373769E+00 0.561E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1168


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.246264    1.020397
  FORCE total and by dimension   17.673790    3.485669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.205986  see above
  kinetic energy EKIN   =        10.900821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305165 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3308: real time      0.3856
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.99 KBytes
  max/ min on nodes  :       6986.02       4311.55

    ORTHCH:  cpu time      0.3869: real time      0.3890
     LOOP+:  cpu time     11.1105: real time     11.2538


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9328: real time      3.9573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0603: real time      4.0857

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1822374E-01  (-0.3141777E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0761354 magnetization 

  free energy =  -0.180022419527E+04  energy without entropy=  -0.180021715432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3525: real time      0.3556
  RMM-DIIS:  cpu time      1.1928: real time      1.2031
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1920234E-02  (-0.3047095E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0756167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  0.7758

  free energy =  -0.180022611551E+04  energy without entropy=  -0.180021978362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3498: real time      0.3520
  RMM-DIIS:  cpu time      1.4091: real time      1.4195
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0280: real time      2.0420

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.6196654E-03  (-0.6734348E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0785698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5736
  0.5736  0.5736

  free energy =  -0.180022673517E+04  energy without entropy=  -0.180021937286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0956
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3873: real time      0.3956
  RMM-DIIS:  cpu time      1.1111: real time      1.1221
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7455: real time      1.7661

 eigenvalue-minimisations  :  1370
 total energy-change (2. order) :-0.1227141E-05  (-0.7811309E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0785698 magnetization 

  free energy =  -0.180022673640E+04  energy without entropy=  -0.180022015595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6836
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22673640 eV

  energy  without entropy=    -1800.22015595  energy(sigma->0) =    -1800.22344618
 
 d Force = 0.2068084E-01[-0.330E-01, 0.744E-01]  d Energy = 0.2075005E-01-0.692E-04
 d Force =-0.1093641E+01[-0.135E+01,-0.835E+00]  d Ewald  =-0.1093700E+01 0.596E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.007583    1.014820
  FORCE total and by dimension   17.577206    3.258416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.226736  see above
  kinetic energy EKIN   =        10.921316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305420 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3469: real time      0.3606
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.70 KBytes
  max/ min on nodes  :       6985.59       4312.59

    ORTHCH:  cpu time      0.3403: real time      0.3423
     LOOP+:  cpu time     11.3676: real time     11.4686


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9629: real time      4.0221
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0922: real time      4.1523

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3633676E-02  (-0.4805610E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0733665 magnetization 

  free energy =  -0.180023036885E+04  energy without entropy=  -0.180022419433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.3547: real time      0.3570
  RMM-DIIS:  cpu time      1.1906: real time      1.2014
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8179: real time      1.8324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2130586E-02  (-0.3145917E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0749046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  0.7743

  free energy =  -0.180023249943E+04  energy without entropy=  -0.180022587605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3437: real time      0.3459
  RMM-DIIS:  cpu time      1.3678: real time      1.3775
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0038: real time      0.0039
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9813: real time      1.9947

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.5527492E-03  (-0.5961071E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0735277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6389
  0.6389  0.6389

  free energy =  -0.180023305218E+04  energy without entropy=  -0.180022703619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3477: real time      0.3498
  RMM-DIIS:  cpu time      1.1020: real time      1.1102
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6612: real time      1.6727

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) :-0.1158285E-04  (-0.8429928E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0735277 magnetization 

  free energy =  -0.180023306376E+04  energy without entropy=  -0.180022655769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6797: real time      0.6840
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23306376 eV

  energy  without entropy=    -1800.22655769  energy(sigma->0) =    -1800.22981073
 
 d Force = 0.6206983E-02[-0.480E-01, 0.604E-01]  d Energy = 0.6327367E-02-0.120E-03
 d Force =-0.1357707E+01[-0.162E+01,-0.110E+01]  d Ewald  =-0.1357769E+01 0.621E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.739372    1.010184
  FORCE total and by dimension   17.496893    3.008371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.233064  see above
  kinetic energy EKIN   =        10.927388
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305675 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3296: real time      0.3838
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.87 KBytes
  max/ min on nodes  :       6985.94       4314.03

    ORTHCH:  cpu time      0.3367: real time      0.3385
     LOOP+:  cpu time     11.2515: real time     11.4174


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.7900: real time      3.8149
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9195: real time      3.9453

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1257372E-01  (-0.3662575E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0714349 magnetization 

  free energy =  -0.180022047846E+04  energy without entropy=  -0.180021450783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3463: real time      0.3485
  RMM-DIIS:  cpu time      1.1942: real time      1.2056
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8116: real time      1.8267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1877524E-02  (-0.2791909E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0705000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  0.7690

  free energy =  -0.180022235598E+04  energy without entropy=  -0.180021700641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3453: real time      0.3474
  RMM-DIIS:  cpu time      1.4183: real time      1.4286
    ORTHCH:  cpu time      0.1423: real time      0.1429
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0360: real time      2.0500

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.5428877E-03  (-0.5855116E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0724948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319  0.6319

  free energy =  -0.180022289887E+04  energy without entropy=  -0.180021680413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0935
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1040: real time      1.1120
    ORTHCH:  cpu time      0.1414: real time      0.1420
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6998: real time      1.7113

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) :-0.4679423E-05  (-0.7415487E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0724948 magnetization 

  free energy =  -0.180022290355E+04  energy without entropy=  -0.180021731652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6825: real time      0.6866
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22290355 eV

  energy  without entropy=    -1800.21731652  energy(sigma->0) =    -1800.22011003
 
 d Force =-0.1023610E-01[-0.648E-01, 0.443E-01]  d Energy =-0.1016021E-01-0.759E-04
 d Force =-0.1621556E+01[-0.188E+01,-0.136E+01]  d Ewald  =-0.1621623E+01 0.678E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.452326    1.007296
  FORCE total and by dimension   17.446887    2.744632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.222904  see above
  kinetic energy EKIN   =        10.917090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305814 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.3276: real time      0.3845
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135946.13 KBytes
  max/ min on nodes  :       6985.21       4313.41

    ORTHCH:  cpu time      0.3336: real time      0.3355
     LOOP+:  cpu time     11.1633: real time     11.3185


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      3.7357: real time      3.7602
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8659: real time      3.8913

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3038705E-01  (-0.4067009E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0681348 magnetization 

  free energy =  -0.180019251182E+04  energy without entropy=  -0.180018743291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0620
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.4054: real time      0.4081
  RMM-DIIS:  cpu time      1.2101: real time      1.2200
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8866: real time      1.9030

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2195490E-02  (-0.3011501E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0693546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547

  free energy =  -0.180019470731E+04  energy without entropy=  -0.180018927425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3507: real time      0.3532
  RMM-DIIS:  cpu time      1.3876: real time      1.3999
    ORTHCH:  cpu time      0.1407: real time      0.1415
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0097: real time      2.0262

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.6068611E-03  (-0.6492010E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0684971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6702
  0.6702  0.6702

  free energy =  -0.180019531417E+04  energy without entropy=  -0.180019025916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0783
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.3916: real time      0.3969
  RMM-DIIS:  cpu time      1.1184: real time      1.1280
    ORTHCH:  cpu time      0.1423: real time      0.1431
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.7444: real time      1.7610

 eigenvalue-minimisations  :  1362
 total energy-change (2. order) :-0.7284347E-05  (-0.8205866E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0684971 magnetization 

  free energy =  -0.180019532146E+04  energy without entropy=  -0.180019000381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1012: real time      0.1023
    FORLOC:  cpu time      0.0438: real time      0.0439
    FORNL :  cpu time      0.6913: real time      0.6970
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19532146 eV

  energy  without entropy=    -1800.19000381  energy(sigma->0) =    -1800.19266263
 
 d Force =-0.2768817E-01[-0.824E-01, 0.271E-01]  d Energy =-0.2758209E-01-0.106E-03
 d Force =-0.1877153E+01[-0.213E+01,-0.162E+01]  d Ewald  =-0.1877228E+01 0.745E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1212


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.148094    1.006023
  FORCE total and by dimension   17.424823    2.696319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.195321  see above
  kinetic energy EKIN   =        10.889410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305911 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3664: real time      0.3813
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135935.52 KBytes
  max/ min on nodes  :       6986.05       4314.02

    ORTHCH:  cpu time      0.3399: real time      0.3420
     LOOP+:  cpu time     11.3395: real time     11.4907


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0656
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.7940: real time      3.8180
       DOS:  cpu time      0.0028: real time      0.0034
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9314: real time      3.9569

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4742920E-01  (-0.3906408E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0661983 magnetization 

  free energy =  -0.180014788497E+04  energy without entropy=  -0.180014304489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0622
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.1917: real time      1.2003
    ORTHCH:  cpu time      0.1403: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8131: real time      1.8272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1996681E-02  (-0.2707162E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0652123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  0.7708

  free energy =  -0.180014988166E+04  energy without entropy=  -0.180014560732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3404: real time      0.3427
  RMM-DIIS:  cpu time      1.4208: real time      1.4308
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0315: real time      2.0453

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5779265E-03  (-0.6062569E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0665378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.180015045958E+04  energy without entropy=  -0.180014569512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3495: real time      0.3516
  RMM-DIIS:  cpu time      1.0758: real time      1.0835
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6377: real time      1.6487

 eigenvalue-minimisations  :  1311
 total energy-change (2. order) :-0.5932838E-05  (-0.7365168E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0665378 magnetization 

  free energy =  -0.180015046551E+04  energy without entropy=  -0.180014597097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6855
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.15046551 eV

  energy  without entropy=    -1800.14597097  energy(sigma->0) =    -1800.14821824
 
 d Force =-0.4499006E-01[-0.995E-01, 0.949E-02]  d Energy =-0.4485594E-01-0.134E-03
 d Force =-0.2115410E+01[-0.237E+01,-0.186E+01]  d Ewald  =-0.2115493E+01 0.837E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: 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     3.152480    1.006786
  FORCE total and by dimension   17.438037    2.819407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.150466  see above
  kinetic energy EKIN   =        10.844506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305960 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3416: real time      0.3632
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.38 KBytes
  max/ min on nodes  :       6984.80       4313.43

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1424: real time     11.2437


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      4.0237: real time      4.0486
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1505: real time      4.1763

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6333679E-01  (-0.4245779E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0633053 magnetization 

  free energy =  -0.180008712279E+04  energy without entropy=  -0.180008308838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3452: real time      0.3474
  RMM-DIIS:  cpu time      1.2297: real time      1.2400
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8440: real time      1.8578

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2119042E-02  (-0.2633340E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0641005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422

  free energy =  -0.180008924183E+04  energy without entropy=  -0.180008491519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3506: real time      0.3529
  RMM-DIIS:  cpu time      1.3871: real time      1.3970
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0085: real time      2.0220

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.5121753E-03  (-0.5396952E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0634762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.180008975401E+04  energy without entropy=  -0.180008567055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3547: real time      0.3573
  RMM-DIIS:  cpu time      1.0664: real time      1.0741
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6314: real time      1.6430

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.1755059E-04  (-0.7517885E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0634762 magnetization 

  free energy =  -0.180008977156E+04  energy without entropy=  -0.180008557484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0571
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6777: real time      0.6819
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08977156 eV

  energy  without entropy=    -1800.08557484  energy(sigma->0) =    -1800.08767320
 
 d Force =-0.6080364E-01[-0.115E+00,-0.687E-02]  d Energy =-0.6069396E-01-0.110E-03
 d Force =-0.2328102E+01[-0.258E+01,-0.208E+01]  d Ewald  =-0.2328190E+01 0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.244516    1.009325
  FORCE total and by dimension   17.482019    2.928606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.089772  see above
  kinetic energy EKIN   =        10.783857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305915 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3465: real time      0.3594
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135934.27 KBytes
  max/ min on nodes  :       6984.67       4313.71

    ORTHCH:  cpu time      0.3494: real time      0.3513
     LOOP+:  cpu time     11.3611: real time     11.4498


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0794
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.7809: real time      3.8047
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.9303: real time      3.9551

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7653453E-01  (-0.3297461E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0617055 magnetization 

  free energy =  -0.180001321948E+04  energy without entropy=  -0.180000935573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0852
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3479: real time      0.3500
  RMM-DIIS:  cpu time      1.2152: real time      1.2238
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8562: real time      1.8691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940027E-02  (-0.2337310E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0607575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199

  free energy =  -0.180001515950E+04  energy without entropy=  -0.180001167663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3457: real time      0.3479
  RMM-DIIS:  cpu time      1.4804: real time      1.4908
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0964: real time      2.1105

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5380743E-03  (-0.5608510E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0612492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169  0.7169

  free energy =  -0.180001569758E+04  energy without entropy=  -0.180001197933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3432: real time      0.3454
  RMM-DIIS:  cpu time      1.0537: real time      1.0632
    ORTHCH:  cpu time      0.1346: real time      0.1352
       DOS:  cpu time      0.0059: real time      0.0059
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6202

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.9782649E-05  (-0.6644641E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0612492 magnetization 

  free energy =  -0.180001570736E+04  energy without entropy=  -0.180001207351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6807: real time      0.6847
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01570736 eV

  energy  without entropy=    -1800.01207351  energy(sigma->0) =    -1800.01389043
 
 d Force =-0.7421378E-01[-0.128E+00,-0.209E-01]  d Energy =-0.7406420E-01-0.150E-03
 d Force =-0.2506784E+01[-0.275E+01,-0.226E+01]  d Ewald  =-0.2506877E+01 0.927E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.326011    1.013682
  FORCE total and by dimension   17.557484    3.025149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.015707  see above
  kinetic energy EKIN   =        10.709862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305845 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.966
 mean temperature <T/S>/<1/S>  :   280.966

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3382: real time      0.4133
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135935.43 KBytes
  max/ min on nodes  :       6987.06       4313.44

    ORTHCH:  cpu time      0.3375: real time      0.3396
     LOOP+:  cpu time     11.1985: real time     11.3497


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7314: real time      3.7560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8606: real time      3.8861

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8623682E-01  (-0.3222400E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0591378 magnetization 

  free energy =  -0.179992946076E+04  energy without entropy=  -0.179992622068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3504: real time      0.3525
  RMM-DIIS:  cpu time      1.1940: real time      1.2024
    ORTHCH:  cpu time      0.1382: real time      0.1388
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8259

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763268E-02  (-0.2162314E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0597526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7318
  0.7318

  free energy =  -0.179993122402E+04  energy without entropy=  -0.179992764149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.4267: real time      1.4373
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0464: real time      2.0608

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4590668E-03  (-0.4793132E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0589892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807  0.6807

  free energy =  -0.179993168309E+04  energy without entropy=  -0.179992831574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3502: real time      0.3524
  RMM-DIIS:  cpu time      1.0369: real time      1.0456
    ORTHCH:  cpu time      0.1503: real time      0.1509
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6216

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.7650102E-05  (-0.5989868E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0589892 magnetization 

  free energy =  -0.179993169074E+04  energy without entropy=  -0.179992824737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0874: real time      0.0878
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6911: real time      0.6966
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93169074 eV

  energy  without entropy=    -1799.92824737  energy(sigma->0) =    -1799.92996906
 
 d Force =-0.8420080E-01[-0.136E+00,-0.319E-01]  d Energy =-0.8401662E-01-0.184E-03
 d Force =-0.2644541E+01[-0.288E+01,-0.241E+01]  d Ewald  =-0.2644633E+01 0.921E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.390439    1.019489
  FORCE total and by dimension   17.658066    3.104359
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.931691  see above
  kinetic energy EKIN   =        10.625930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305761 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3471: real time      0.4076
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135936.66 KBytes
  max/ min on nodes  :       6989.19       4313.00

    ORTHCH:  cpu time      0.3364: real time      0.3383
     LOOP+:  cpu time     11.0914: real time     11.2306


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9283: real time      3.9538
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0563: real time      4.0827

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9174291E-01  (-0.2339755E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0579781 magnetization 

  free energy =  -0.179983994018E+04  energy without entropy=  -0.179983663809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0928
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3427: real time      0.3457
  RMM-DIIS:  cpu time      1.1912: real time      1.2047
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8365: real time      1.8547

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1584921E-02  (-0.1928291E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0565967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  0.7335

  free energy =  -0.179984152510E+04  energy without entropy=  -0.179983860764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3528
  RMM-DIIS:  cpu time      1.4824: real time      1.4928
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1023: real time      2.1163

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4437805E-03  (-0.4606468E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0568777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186  0.7186

  free energy =  -0.179984196888E+04  energy without entropy=  -0.179983883665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1029: real time      0.1055
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3433: real time      0.3455
  RMM-DIIS:  cpu time      1.0195: real time      1.0273
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6175: real time      1.6308

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.7652598E-05  (-0.5341723E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0568777 magnetization 

  free energy =  -0.179984197653E+04  energy without entropy=  -0.179983891344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6803: real time      0.6845
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.84197653 eV

  energy  without entropy=    -1799.83891344  energy(sigma->0) =    -1799.84044498
 
 d Force =-0.8991449E-01[-0.141E+00,-0.387E-01]  d Energy =-0.8971421E-01-0.200E-03
 d Force =-0.2735618E+01[-0.296E+01,-0.251E+01]  d Ewald  =-0.2735710E+01 0.916E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.437029    1.026342
  FORCE total and by dimension   17.776759    3.164278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.841977  see above
  kinetic energy EKIN   =        10.536316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305660 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3450: real time      0.3590
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.84 KBytes
  max/ min on nodes  :       6993.30       4313.31

    ORTHCH:  cpu time      0.3850: real time      0.3873
     LOOP+:  cpu time     11.3761: real time     11.4954


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9429: real time      3.9742
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0712: real time      4.1033

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9270692E-01  (-0.2696771E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0551599 magnetization 

  free energy =  -0.179974926196E+04  energy without entropy=  -0.179974650031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3516: real time      0.3540
  RMM-DIIS:  cpu time      1.1927: real time      1.2012
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1560892E-02  (-0.1872017E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0557228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7221
  0.7221

  free energy =  -0.179975082285E+04  energy without entropy=  -0.179974765840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3461: real time      0.3483
  RMM-DIIS:  cpu time      1.3924: real time      1.4032
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0100: real time      2.0245

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3781441E-03  (-0.3990543E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0549293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345  0.6345

  free energy =  -0.179975120099E+04  energy without entropy=  -0.179974826769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0800
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3497: real time      0.3522
  RMM-DIIS:  cpu time      1.0133: real time      1.0220
    ORTHCH:  cpu time      0.1383: real time      0.1391
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5794: real time      1.6073

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1385120E-04  (-0.5163291E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0549293 magnetization 

  free energy =  -0.179975121485E+04  energy without entropy=  -0.179974822114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6811: real time      0.6861
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.75121485 eV

  energy  without entropy=    -1799.74822114  energy(sigma->0) =    -1799.74971799
 
 d Force =-0.9095486E-01[-0.141E+00,-0.410E-01]  d Energy =-0.9076168E-01-0.193E-03
 d Force =-0.2776366E+01[-0.300E+01,-0.256E+01]  d Ewald  =-0.2776448E+01 0.825E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.468571    1.033538
  FORCE total and by dimension   17.901401    3.206647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.751215  see above
  kinetic energy EKIN   =        10.445673
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305542 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3457: real time      0.3585
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135952.74 KBytes
  max/ min on nodes  :       6993.65       4317.12

    ORTHCH:  cpu time      0.3365: real time      0.3391
     LOOP+:  cpu time     11.1927: real time     11.3056


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.7589: real time      3.7831
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8902: real time      3.9153

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8877984E-01  (-0.2493362E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0538156 magnetization 

  free energy =  -0.179966242115E+04  energy without entropy=  -0.179965947666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3486: real time      0.3507
  RMM-DIIS:  cpu time      1.2192: real time      1.2292
    ORTHCH:  cpu time      0.1580: real time      0.1588
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8568: real time      1.8706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447551E-02  (-0.1705146E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0526134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7059
  0.7059

  free energy =  -0.179966386870E+04  energy without entropy=  -0.179966127510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4255: real time      0.4279
  RMM-DIIS:  cpu time      1.4343: real time      1.4451
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1298: real time      2.1443

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3694616E-03  (-0.3876989E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0528779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6783
  0.6783  0.6783

  free energy =  -0.179966423816E+04  energy without entropy=  -0.179966145186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3499: real time      0.3523
  RMM-DIIS:  cpu time      1.0289: real time      1.0363
    ORTHCH:  cpu time      0.1411: real time      0.1417
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5921: real time      1.6031

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.8134492E-05  (-0.4596480E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0528779 magnetization 

  free energy =  -0.179966424630E+04  energy without entropy=  -0.179966151483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6792: real time      0.6833
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66424630 eV

  energy  without entropy=    -1799.66151483  energy(sigma->0) =    -1799.66288056
 
 d Force =-0.8714313E-01[-0.136E+00,-0.383E-01]  d Energy =-0.8696855E-01-0.175E-03
 d Force =-0.2764770E+01[-0.298E+01,-0.255E+01]  d Ewald  =-0.2764840E+01 0.697E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.484724    1.040809
  FORCE total and by dimension   18.027340    3.231382
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.664246  see above
  kinetic energy EKIN   =        10.358834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305413 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3342: real time      0.3829
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.97 KBytes
  max/ min on nodes  :       6993.76       4317.02

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.1757: real time     11.3015


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8052: real time      3.8308
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9368: real time      3.9633

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8054273E-01  (-0.2510561E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0514628 magnetization 

  free energy =  -0.179958369543E+04  energy without entropy=  -0.179958115318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3497
  RMM-DIIS:  cpu time      1.1916: real time      1.2039
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8089: real time      1.8251

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644222E-02  (-0.1960368E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0519043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045

  free energy =  -0.179958533966E+04  energy without entropy=  -0.179958243845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.4154: real time      1.4310
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0384: real time      2.0579

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4538622E-03  (-0.4773341E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0510999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549  0.6549

  free energy =  -0.179958579352E+04  energy without entropy=  -0.179958310413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0864
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.0381: real time      1.0463
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6233: real time      1.6361

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.8810101E-05  (-0.5402990E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0510999 magnetization 

  free energy =  -0.179958580233E+04  energy without entropy=  -0.179958305502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0573
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.7351: real time      0.7394
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58580233 eV

  energy  without entropy=    -1799.58305502  energy(sigma->0) =    -1799.58442867
 
 d Force =-0.7865764E-01[-0.126E+00,-0.309E-01]  d Energy =-0.7844397E-01-0.214E-03
 d Force =-0.2701151E+01[-0.291E+01,-0.250E+01]  d Ewald  =-0.2701208E+01 0.572E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.483254    1.047633
  FORCE total and by dimension   18.145528    3.236794
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.585802  see above
  kinetic energy EKIN   =        10.280454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305349 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3438: real time      0.3585
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135939.25 KBytes
  max/ min on nodes  :       6994.78       4321.52

    ORTHCH:  cpu time      0.3374: real time      0.3393
     LOOP+:  cpu time     11.1759: real time     11.3002


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7168: real time      3.7419
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8455: real time      3.8716

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.6759465E-01  (-0.3181823E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0503682 magnetization 

  free energy =  -0.179951819887E+04  energy without entropy=  -0.179951540102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3446: real time      0.3468
  RMM-DIIS:  cpu time      1.1945: real time      1.2056
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8108: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1508358E-02  (-0.1776863E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0489584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222

  free energy =  -0.179951970723E+04  energy without entropy=  -0.179951729257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.4020: real time      1.4228
    ORTHCH:  cpu time      0.1348: real time      0.1355
       DOS:  cpu time      0.0050: real time      0.0051
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0167: real time      2.0412

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3823482E-03  (-0.3946039E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0491119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101  0.7101

  free energy =  -0.179952008957E+04  energy without entropy=  -0.179951747186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0613
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3492: real time      0.3516
  RMM-DIIS:  cpu time      1.0101: real time      1.0177
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5705: real time      1.5821

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1237683E-04  (-0.5002350E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0491119 magnetization 

  free energy =  -0.179952010195E+04  energy without entropy=  -0.179951754582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0580
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6850: real time      0.6893
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52010195 eV

  energy  without entropy=    -1799.51754582  energy(sigma->0) =    -1799.51882389
 
 d Force =-0.6588365E-01[-0.113E+00,-0.191E-01]  d Energy =-0.6570038E-01-0.183E-03
 d Force =-0.2587791E+01[-0.279E+01,-0.239E+01]  d Ewald  =-0.2587826E+01 0.349E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.463644    1.053541
  FORCE total and by dimension   18.247873    3.221331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.520102  see above
  kinetic energy EKIN   =        10.214801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305301 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3472: real time      0.3614
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.77 KBytes
  max/ min on nodes  :       6997.16       4322.03

    ORTHCH:  cpu time      0.3389: real time      0.3409
     LOOP+:  cpu time     10.9683: real time     11.0720


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9429: real time      3.9694
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0727: real time      4.1002

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5115951E-01  (-0.2477620E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0476307 magnetization 

  free energy =  -0.179946893006E+04  energy without entropy=  -0.179946651486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3443: real time      0.3474
  RMM-DIIS:  cpu time      1.2260: real time      1.2356
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8387: real time      1.8528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1413303E-02  (-0.1692235E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0482100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  0.7032

  free energy =  -0.179947034336E+04  energy without entropy=  -0.179946749998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.4054: real time      1.4163
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0260: real time      2.0408

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3372386E-03  (-0.3601683E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0473137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092  0.6092

  free energy =  -0.179947068060E+04  energy without entropy=  -0.179946808420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0886
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3456: real time      0.3479
  RMM-DIIS:  cpu time      1.0083: real time      1.0158
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5940: real time      1.6053

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.1089771E-04  (-0.4499800E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0473137 magnetization 

  free energy =  -0.179947069150E+04  energy without entropy=  -0.179946803947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6775: real time      0.6818
    FORCOR:  cpu time      0.1025: real time      0.1028
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47069150 eV

  energy  without entropy=    -1799.46803947  energy(sigma->0) =    -1799.46936548
 
 d Force =-0.4957018E-01[-0.956E-01,-0.350E-02]  d Energy =-0.4941045E-01-0.160E-03
 d Force =-0.2429198E+01[-0.262E+01,-0.223E+01]  d Ewald  =-0.2429214E+01 0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.422881    1.058214
  FORCE total and by dimension   18.328812    3.183152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.470692  see above
  kinetic energy EKIN   =        10.165404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305288 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3576: real time      0.4162
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135938.48 KBytes
  max/ min on nodes  :       6996.38       4320.10

    ORTHCH:  cpu time      0.3545: real time      0.3565
     LOOP+:  cpu time     11.2764: real time     11.4151


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8037: real time      3.8297
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9310: real time      3.9580

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3241802E-01  (-0.2363112E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0463480 magnetization 

  free energy =  -0.179943826259E+04  energy without entropy=  -0.179943546466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3529: real time      0.3551
  RMM-DIIS:  cpu time      1.2407: real time      1.2497
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8620: real time      1.8766

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1406384E-02  (-0.1702000E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0450273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.7251

  free energy =  -0.179943966897E+04  energy without entropy=  -0.179943730066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.4247: real time      0.4271
  RMM-DIIS:  cpu time      1.4262: real time      1.4367
    ORTHCH:  cpu time      0.1396: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1212: real time      2.1357

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3868713E-03  (-0.4037451E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0453609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  0.6864  0.6864

  free energy =  -0.179944005584E+04  energy without entropy=  -0.179943745208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.0014: real time      1.0087
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5636: real time      1.5744

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.6666305E-05  (-0.4579273E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0453609 magnetization 

  free energy =  -0.179944006251E+04  energy without entropy=  -0.179943753195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6807: real time      0.6849
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44006251 eV

  energy  without entropy=    -1799.43753195  energy(sigma->0) =    -1799.43879723
 
 d Force =-0.3082373E-01[-0.765E-01, 0.149E-01]  d Energy =-0.3062899E-01-0.195E-03
 d Force =-0.2231252E+01[-0.242E+01,-0.204E+01]  d Ewald  =-0.2231248E+01-0.447E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.366398    1.061580
  FORCE total and by dimension   18.387098    3.127200
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.440063  see above
  kinetic energy EKIN   =        10.134685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305378 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3449: real time      0.3587
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135932.50 KBytes
  max/ min on nodes  :       6995.62       4320.39

    ORTHCH:  cpu time      0.3394: real time      0.3414
     LOOP+:  cpu time     11.1962: real time     11.3110


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.7647: real time      3.7907
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8969: real time      3.9237

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1243819E-01  (-0.2755251E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0437897 magnetization 

  free energy =  -0.179942761765E+04  energy without entropy=  -0.179942514116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0625
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3492: real time      0.3519
  RMM-DIIS:  cpu time      1.1930: real time      1.2016
    ORTHCH:  cpu time      0.1353: real time      0.1360
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8126: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1509271E-02  (-0.1792917E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0445195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166

  free energy =  -0.179942912692E+04  energy without entropy=  -0.179942621913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3656: real time      0.3678
  RMM-DIIS:  cpu time      1.4176: real time      1.4283
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0529: real time      2.0673

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3701131E-03  (-0.3918464E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0436034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162  0.6162

  free energy =  -0.179942949704E+04  energy without entropy=  -0.179942685827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.0266: real time      1.0452
    ORTHCH:  cpu time      0.1434: real time      0.1440
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5927: real time      1.6146

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.1540672E-04  (-0.4944094E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0436034 magnetization 

  free energy =  -0.179942951244E+04  energy without entropy=  -0.179942680806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7205: real time      0.7291
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42951244 eV

  energy  without entropy=    -1799.42680806  energy(sigma->0) =    -1799.42816025
 
 d Force =-0.1068057E-01[-0.562E-01, 0.348E-01]  d Energy =-0.1055006E-01-0.131E-03
 d Force =-0.2001643E+01[-0.219E+01,-0.181E+01]  d Ewald  =-0.2001628E+01-0.150E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1261: real time      0.1265


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.290135    1.063265
  FORCE total and by dimension   18.416282    3.049352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.429512  see above
  kinetic energy EKIN   =        10.124034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305478 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3306: real time      0.3871
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135934.13 KBytes
  max/ min on nodes  :       6996.68       4322.59

    ORTHCH:  cpu time      0.3398: real time      0.3417
     LOOP+:  cpu time     11.1461: real time     11.2963


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9517: real time      3.9776
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0842: real time      4.1110

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7983230E-02  (-0.2580469E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0423043 magnetization 

  free energy =  -0.179943748027E+04  energy without entropy=  -0.179943462886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3518: real time      0.3541
  RMM-DIIS:  cpu time      1.1922: real time      1.2025
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8142: real time      1.8283

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1482880E-02  (-0.1687818E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0413875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.179943896315E+04  energy without entropy=  -0.179943646436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4744: real time      1.4848
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0934: real time      2.1077

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3675402E-03  (-0.3886452E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0416975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343  0.6343

  free energy =  -0.179943933069E+04  energy without entropy=  -0.179943662419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3513: real time      0.3536
  RMM-DIIS:  cpu time      0.9975: real time      1.0050
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5602: real time      1.5713

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1250570E-04  (-0.4534301E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0416975 magnetization 

  free energy =  -0.179943934319E+04  energy without entropy=  -0.179943669142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6803: real time      0.6855
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.43934319 eV

  energy  without entropy=    -1799.43669142  energy(sigma->0) =    -1799.43801730
 
 d Force = 0.9650039E-02[-0.361E-01, 0.554E-01]  d Energy = 0.9830749E-02-0.181E-03
 d Force =-0.1748670E+01[-0.194E+01,-0.156E+01]  d Ewald  =-0.1748637E+01-0.325E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.198132    1.063580
  FORCE total and by dimension   18.421738    2.975870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.439343  see above
  kinetic energy EKIN   =        10.133644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305699 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   266.552
 mean temperature <T/S>/<1/S>  :   266.552

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3347: real time      0.4168
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.84 KBytes
  max/ min on nodes  :       6999.63       4322.21

    ORTHCH:  cpu time      0.3407: real time      0.3427
     LOOP+:  cpu time     11.2605: real time     11.4584


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.1135: real time      4.1470
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2430: real time      4.2773

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2735116E-01  (-0.2953437E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0400685 magnetization 

  free energy =  -0.179946668185E+04  energy without entropy=  -0.179946401435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0842
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3465: real time      0.3487
  RMM-DIIS:  cpu time      1.1966: real time      1.2050
    ORTHCH:  cpu time      0.1377: real time      0.1384
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8365: real time      1.8499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1501793E-02  (-0.1803514E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0409762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  0.7016

  free energy =  -0.179946818364E+04  energy without entropy=  -0.179946510072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3527
  RMM-DIIS:  cpu time      1.3920: real time      1.4022
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0115: real time      2.0254

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3554506E-03  (-0.3770902E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0401125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434  0.6434

  free energy =  -0.179946853909E+04  energy without entropy=  -0.179946573768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.0216: real time      1.0321
    ORTHCH:  cpu time      0.1401: real time      0.1420
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5815: real time      1.5966

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1068796E-04  (-0.4977422E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0401125 magnetization 

  free energy =  -0.179946854978E+04  energy without entropy=  -0.179946566441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0560
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6783: real time      0.6829
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46854978 eV

  energy  without entropy=    -1799.46566441  energy(sigma->0) =    -1799.46710709
 
 d Force = 0.2902937E-01[-0.171E-01, 0.752E-01]  d Energy = 0.2920659E-01-0.177E-03
 d Force =-0.1481240E+01[-0.167E+01,-0.129E+01]  d Ewald  =-0.1481198E+01-0.424E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0901


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.234082    1.062451
  FORCE total and by dimension   18.402198    3.109851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.468550  see above
  kinetic energy EKIN   =        10.162569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.305981 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3317: real time      0.3806
    FEWALD:  cpu time      0.0071: real time      0.0073

 real space projection operators:
  total allocation   :     135931.36 KBytes
  max/ min on nodes  :       7000.70       4324.09

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     11.3721: real time     11.5213


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7705: real time      3.7950
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8991: real time      3.9246

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4483613E-01  (-0.2262050E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0389595 magnetization 

  free energy =  -0.179951337522E+04  energy without entropy=  -0.179951028814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.2181: real time      1.2319
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8385: real time      1.8561

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1391793E-02  (-0.1711256E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0379993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  0.7235

  free energy =  -0.179951476702E+04  energy without entropy=  -0.179951211434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.4398: real time      1.4507
    ORTHCH:  cpu time      0.1390: real time      0.1412
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0597: real time      2.0759

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3913518E-03  (-0.4100278E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0384891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619  0.6619

  free energy =  -0.179951515837E+04  energy without entropy=  -0.179951222392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.4172: real time      0.4321
  RMM-DIIS:  cpu time      1.1319: real time      1.1399
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7604: real time      1.7843

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.5532886E-05  (-0.4461175E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0384891 magnetization 

  free energy =  -0.179951516390E+04  energy without entropy=  -0.179951232820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.1995: real time      1.2102
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51516390 eV

  energy  without entropy=    -1799.51232820  energy(sigma->0) =    -1799.51374605
 
 d Force = 0.4649204E-01[-0.352E-03, 0.933E-01]  d Energy = 0.4661412E-01-0.122E-03
 d Force =-0.1207900E+01[-0.140E+01,-0.101E+01]  d Ewald  =-0.1207869E+01-0.314E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.383647    1.060187
  FORCE total and by dimension   18.362979    3.232217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.515164  see above
  kinetic energy EKIN   =        10.208903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.306261 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3472: real time      0.3604
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135927.40 KBytes
  max/ min on nodes  :       7000.28       4324.42

    ORTHCH:  cpu time      0.3361: real time      0.3379
     LOOP+:  cpu time     11.7926: real time     11.9086


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.8155: real time      3.8408
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9470: real time      3.9732

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5946993E-01  (-0.2491717E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0364707 magnetization 

  free energy =  -0.179957462830E+04  energy without entropy=  -0.179957181034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3474: real time      0.3485
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3477: real time      0.3505
  RMM-DIIS:  cpu time      1.2082: real time      1.2193
    ORTHCH:  cpu time      0.1326: real time      0.1332
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1119: real time      2.1279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1512857E-02  (-0.1842689E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0380111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.179957614115E+04  energy without entropy=  -0.179957276552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3497: real time      0.3519
  RMM-DIIS:  cpu time      1.4213: real time      1.4322
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0398: real time      2.0558

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3924428E-03  (-0.4182050E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0370355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5881
  0.5881  0.5881

  free energy =  -0.179957653360E+04  energy without entropy=  -0.179957355087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0840
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3993: real time      0.4016
  RMM-DIIS:  cpu time      1.0122: real time      1.0199
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6596

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1316377E-04  (-0.4963835E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0370355 magnetization 

  free energy =  -0.179957654676E+04  energy without entropy=  -0.179957344877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6835
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.57654676 eV

  energy  without entropy=    -1799.57344877  energy(sigma->0) =    -1799.57499777
 
 d Force = 0.6121347E-01[ 0.136E-01, 0.109E+00]  d Energy = 0.6138286E-01-0.169E-03
 d Force =-0.9371263E+00[-0.114E+01,-0.736E+00]  d Ewald  =-0.9370988E+00-0.275E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.523042    1.057108
  FORCE total and by dimension   18.309652    3.340312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.576547  see above
  kinetic energy EKIN   =        10.269922
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.306625 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3455: real time      0.3591
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.77 KBytes
  max/ min on nodes  :       7000.51       4325.94

    ORTHCH:  cpu time      0.3383: real time      0.3402
     LOOP+:  cpu time     11.4421: real time     11.5572


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.7609: real time      3.7869
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8902: real time      3.9170

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7104689E-01  (-0.2617058E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0362713 magnetization 

  free energy =  -0.179964758049E+04  energy without entropy=  -0.179964427527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.1966: real time      1.2056
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8160: real time      1.8288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1405399E-02  (-0.1737781E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0353200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353

  free energy =  -0.179964898589E+04  energy without entropy=  -0.179964616362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3498: real time      0.3522
  RMM-DIIS:  cpu time      1.4149: real time      1.4252
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0340: real time      2.0482

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3644473E-03  (-0.3848644E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0359386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516  0.6516

  free energy =  -0.179964935033E+04  energy without entropy=  -0.179964619625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0632
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.0093: real time      1.0172
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5709: real time      1.5853

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.8702023E-05  (-0.4687018E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0359386 magnetization 

  free energy =  -0.179964935903E+04  energy without entropy=  -0.179964632717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6816: real time      0.6857
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64935903 eV

  energy  without entropy=    -1799.64632717  energy(sigma->0) =    -1799.64784310
 
 d Force = 0.7265993E-01[ 0.241E-01, 0.121E+00]  d Energy = 0.7281227E-01-0.152E-03
 d Force =-0.6756955E+00[-0.884E+00,-0.468E+00]  d Ewald  =-0.6756863E+00-0.922E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.646990    1.053449
  FORCE total and by dimension   18.246272    3.430355
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.649359  see above
  kinetic energy EKIN   =        10.342361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.306998 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3483: real time      0.3605
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.61 KBytes
  max/ min on nodes  :       7002.32       4325.87

    ORTHCH:  cpu time      0.3388: real time      0.3407
     LOOP+:  cpu time     11.0345: real time     11.1266


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0720
    SETDIJ:  cpu time      0.0163: real time      0.0163
     EDDAV:  cpu time      4.0405: real time      4.0669
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.1890: real time      4.2163

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7875123E-01  (-0.2542321E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0340285 magnetization 

  free energy =  -0.179972810157E+04  energy without entropy=  -0.179972510217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3517: real time      0.3540
  RMM-DIIS:  cpu time      1.1917: real time      1.2000
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1557046E-02  (-0.1939215E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0357831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161

  free energy =  -0.179972965861E+04  energy without entropy=  -0.179972612499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3505: real time      0.3528
  RMM-DIIS:  cpu time      1.4142: real time      1.4246
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0361: real time      2.0502

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4190115E-03  (-0.4488324E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0349273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5958
  0.5958  0.5958

  free energy =  -0.179973007762E+04  energy without entropy=  -0.179972693747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.0673: real time      1.0783
    ORTHCH:  cpu time      0.1415: real time      0.1421
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6448

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.9008654E-05  (-0.5036604E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0349273 magnetization 

  free energy =  -0.179973008663E+04  energy without entropy=  -0.179972681748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6807: real time      0.6849
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73008663 eV

  energy  without entropy=    -1799.72681748  energy(sigma->0) =    -1799.72845205
 
 d Force = 0.8052411E-01[ 0.311E-01, 0.130E+00]  d Energy = 0.8072760E-01-0.203E-03
 d Force =-0.4297777E+00[-0.644E+00,-0.215E+00]  d Ewald  =-0.4297757E+00-0.206E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.751801    1.049556
  FORCE total and by dimension   18.178843    3.500507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.730087  see above
  kinetic energy EKIN   =        10.422660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.307426 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3331: real time      0.3797
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135929.62 KBytes
  max/ min on nodes  :       6999.42       4325.98

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.3751: real time     11.5014


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.8453: real time      3.8839
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9735: real time      4.0130

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8277635E-01  (-0.3000948E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0342574 magnetization 

  free energy =  -0.179981285398E+04  energy without entropy=  -0.179980944938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4027: real time      0.4050
  RMM-DIIS:  cpu time      1.2147: real time      1.2260
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8859: real time      1.9010

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1652965E-02  (-0.2046108E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0334194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7366
  0.7366

  free energy =  -0.179981450694E+04  energy without entropy=  -0.179981158982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3523
  RMM-DIIS:  cpu time      1.4198: real time      1.4303
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0396: real time      2.0540

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4883456E-03  (-0.5107639E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0341812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635  0.6635

  free energy =  -0.179981499529E+04  energy without entropy=  -0.179981172809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0802
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3425: real time      0.3448
  RMM-DIIS:  cpu time      1.0448: real time      1.0533
    ORTHCH:  cpu time      0.1401: real time      0.1409
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6004: real time      1.6319

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.8991752E-05  (-0.5496062E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0341812 magnetization 

  free energy =  -0.179981500428E+04  energy without entropy=  -0.179981187681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6845
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81500428 eV

  energy  without entropy=    -1799.81187681  energy(sigma->0) =    -1799.81344054
 
 d Force = 0.8475420E-01[ 0.344E-01, 0.135E+00]  d Energy = 0.8491765E-01-0.163E-03
 d Force =-0.2035234E+00[-0.425E+00, 0.183E-01]  d Ewald  =-0.2035478E+00 0.244E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.832218    1.045655
  FORCE total and by dimension   18.111273    3.547605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.815004  see above
  kinetic energy EKIN   =        10.507196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.307808 eV

  maximum distance moved by ions :      0.76E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3455: real time      0.3604
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135931.57 KBytes
  max/ min on nodes  :       6998.48       4326.20

    ORTHCH:  cpu time      0.3374: real time      0.3395
     LOOP+:  cpu time     11.2138: real time     11.3408


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7872: real time      3.8137
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9183: real time      3.9457

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8377939E-01  (-0.3083336E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0326365 magnetization 

  free energy =  -0.179989877468E+04  energy without entropy=  -0.179989576030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0626
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3656: real time      0.3678
  RMM-DIIS:  cpu time      1.1969: real time      1.2056
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8346: real time      1.8476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581974E-02  (-0.1961953E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0345153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255

  free energy =  -0.179990035665E+04  energy without entropy=  -0.179989679293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3484: real time      0.3507
  RMM-DIIS:  cpu time      1.4131: real time      1.4263
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0306: real time      2.0475

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3976101E-03  (-0.4230122E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0336887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067  0.6067

  free energy =  -0.179990075426E+04  energy without entropy=  -0.179989759388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3460: real time      0.3483
  RMM-DIIS:  cpu time      1.0508: real time      1.0597
    ORTHCH:  cpu time      0.1374: real time      0.1380
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.6088: real time      1.6211

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.1655677E-04  (-0.5577115E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0336887 magnetization 

  free energy =  -0.179990077082E+04  energy without entropy=  -0.179989747981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6788: real time      0.6832
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90077082 eV

  energy  without entropy=    -1799.89747981  energy(sigma->0) =    -1799.89912532
 
 d Force = 0.8558274E-01[ 0.345E-01, 0.137E+00]  d Energy = 0.8576654E-01-0.184E-03
 d Force =-0.1268986E-04[-0.229E+00, 0.229E+00]  d Ewald  =-0.5808210E-04 0.454E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     3.886448    1.041758
  FORCE total and by dimension   18.043771    3.570936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.900771  see above
  kinetic energy EKIN   =        10.592579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.308192 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3777: real time      0.4133
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.61 KBytes
  max/ min on nodes  :       6998.40       4330.08

    ORTHCH:  cpu time      0.3573: real time      0.3593
     LOOP+:  cpu time     11.1584: real time     11.2902


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.7319: real time      3.7575
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8610: real time      3.8875

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.8171528E-01  (-0.2466312E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0338183 magnetization 

  free energy =  -0.179998246955E+04  energy without entropy=  -0.179997914949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.2500: real time      1.2597
    ORTHCH:  cpu time      0.1546: real time      0.1553
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8847: real time      1.8981

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1431549E-02  (-0.1815678E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0328697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  0.7312

  free energy =  -0.179998390110E+04  energy without entropy=  -0.179998106284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4173: real time      1.4279
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0355: real time      2.0499

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3808771E-03  (-0.4068884E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0334769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651  0.6651

  free energy =  -0.179998428197E+04  energy without entropy=  -0.179998111464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0829
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3475: real time      0.3519
  RMM-DIIS:  cpu time      1.0233: real time      1.0313
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6183

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.5311595E-05  (-0.4980882E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0334769 magnetization 

  free energy =  -0.179998428728E+04  energy without entropy=  -0.179998123902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0574
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6836: real time      0.6878
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98428728 eV

  energy  without entropy=    -1799.98123902  energy(sigma->0) =    -1799.98276315
 
 d Force = 0.8335028E-01[ 0.315E-01, 0.135E+00]  d Energy = 0.8351646E-01-0.166E-03
 d Force = 0.1797399E+00[-0.558E-01, 0.415E+00]  d Ewald  = 0.1796780E+00 0.619E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0803


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.910405    1.038262
  FORCE total and by dimension   17.983217    3.567930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.984287  see above
  kinetic energy EKIN   =        10.675758
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.308529 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3434: real time      0.3587
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.53 KBytes
  max/ min on nodes  :       6998.78       4332.11

    ORTHCH:  cpu time      0.4037: real time      0.4060
     LOOP+:  cpu time     11.1710: real time     11.2665


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      4.0311: real time      4.0577
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.1616: real time      4.1893

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7660738E-01  (-0.2545957E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0322802 magnetization 

  free energy =  -0.180006088935E+04  energy without entropy=  -0.180005808347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0661
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.1941: real time      1.2029
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1650111E-02  (-0.2069044E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0342182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  0.7272

  free energy =  -0.180006253946E+04  energy without entropy=  -0.180005924292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.4144: real time      1.4249
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0362: real time      2.0505

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4671244E-03  (-0.4969921E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0336559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6259
  0.6259  0.6259

  free energy =  -0.180006300658E+04  energy without entropy=  -0.180006004164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3493: real time      0.3515
  RMM-DIIS:  cpu time      1.0460: real time      1.0535
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6074: real time      1.6184

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.8464543E-05  (-0.5375647E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0336559 magnetization 

  free energy =  -0.180006301505E+04  energy without entropy=  -0.180005995049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6792: real time      0.6834
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06301505 eV

  energy  without entropy=    -1800.05995049  energy(sigma->0) =    -1800.06148277
 
 d Force = 0.7857027E-01[ 0.263E-01, 0.131E+00]  d Energy = 0.7872776E-01-0.157E-03
 d Force = 0.3355740E+00[ 0.942E-01, 0.577E+00]  d Ewald  = 0.3354937E+00 0.803E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.903961    1.034999
  FORCE total and by dimension   17.926701    3.539908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.063015  see above
  kinetic energy EKIN   =        10.754193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.308822 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3274: real time      0.3858
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135931.08 KBytes
  max/ min on nodes  :       6999.94       4335.62

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.3159: real time     11.4572


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0579
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9632: real time      3.9888
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0896: real time      4.1159

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6999888E-01  (-0.2939465E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0339801 magnetization 

  free energy =  -0.180013300546E+04  energy without entropy=  -0.180013005457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3432: real time      0.3454
  RMM-DIIS:  cpu time      1.2601: real time      1.2690
    ORTHCH:  cpu time      0.1383: real time      0.1471
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8720: real time      1.8927

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629544E-02  (-0.2033193E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0332501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7463
  0.7463

  free energy =  -0.180013463501E+04  energy without entropy=  -0.180013213743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.4415: real time      1.4519
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0591: real time      2.0734

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4594921E-03  (-0.4807265E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0338634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793  0.6793

  free energy =  -0.180013509450E+04  energy without entropy=  -0.180013231607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3445: real time      0.3467
  RMM-DIIS:  cpu time      1.0373: real time      1.0455
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5939: real time      1.6055

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.6851187E-05  (-0.5459935E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0338634 magnetization 

  free energy =  -0.180013510135E+04  energy without entropy=  -0.180013240222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6789: real time      0.6832
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13510135 eV

  energy  without entropy=    -1800.13240222  energy(sigma->0) =    -1800.13375178
 
 d Force = 0.7190043E-01[ 0.192E-01, 0.125E+00]  d Energy = 0.7208630E-01-0.186E-03
 d Force = 0.4691314E+00[ 0.223E+00, 0.715E+00]  d Ewald  = 0.4690451E+00 0.863E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.862388    1.032345
  FORCE total and by dimension   17.880737    3.482967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.135101  see above
  kinetic energy EKIN   =        10.826001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309101 eV

  maximum distance moved by ions :      0.84E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   271.061
 mean temperature <T/S>/<1/S>  :   271.061

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3480: real time      0.3701
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.89 KBytes
  max/ min on nodes  :       7000.11       4336.42

    ORTHCH:  cpu time      0.3392: real time      0.3412
     LOOP+:  cpu time     11.3337: real time     11.4612


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.8933: real time      3.9194
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0246: real time      4.0515

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6216165E-01  (-0.2588651E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0335560 magnetization 

  free energy =  -0.180019725615E+04  energy without entropy=  -0.180019493147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.1904: real time      1.2016
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8082: real time      1.8232

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1533815E-02  (-0.1940487E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0351632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342

  free energy =  -0.180019878996E+04  energy without entropy=  -0.180019608247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3481: real time      0.3503
  RMM-DIIS:  cpu time      1.4757: real time      1.4938
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0932: real time      2.1149

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4248459E-03  (-0.4498648E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0348831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663  0.6663

  free energy =  -0.180019921481E+04  energy without entropy=  -0.180019672389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      1.0401: real time      1.0479
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6012: real time      1.6126

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3628986E-05  (-0.5113789E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0348831 magnetization 

  free energy =  -0.180019921844E+04  energy without entropy=  -0.180019668298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6784: real time      0.6828
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19921844 eV

  energy  without entropy=    -1800.19668298  energy(sigma->0) =    -1800.19795071
 
 d Force = 0.6395221E-01[ 0.111E-01, 0.117E+00]  d Energy = 0.6411709E-01-0.165E-03
 d Force = 0.5826135E+00[ 0.333E+00, 0.833E+00]  d Ewald  = 0.5825136E+00 0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.790689    1.029938
  FORCE total and by dimension   17.839048    3.402103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.199218  see above
  kinetic energy EKIN   =        10.889902
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309317 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.3285: real time      0.3866
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.63 KBytes
  max/ min on nodes  :       7000.09       4334.58

    ORTHCH:  cpu time      0.3378: real time      0.3398
     LOOP+:  cpu time     11.2255: real time     11.3728


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.7717: real time      3.7967
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9018: real time      3.9276

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5362288E-01  (-0.2908883E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0361546 magnetization 

  free energy =  -0.180025283769E+04  energy without entropy=  -0.180025054052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0880: real time      0.0886
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.1921: real time      1.2034
    ORTHCH:  cpu time      0.1353: real time      0.1360
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8369: real time      1.8520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1553867E-02  (-0.1977311E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0352290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497

  free energy =  -0.180025439155E+04  energy without entropy=  -0.180025247699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      1.4380: real time      1.4485
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0683

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4433792E-03  (-0.4632346E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0354240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7254
  0.7254  0.7254

  free energy =  -0.180025483493E+04  energy without entropy=  -0.180025273716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0803
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.0416: real time      1.0493
    ORTHCH:  cpu time      0.1407: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6041: real time      1.6349

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.3436144E-06  (-0.5407736E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0354240 magnetization 

  free energy =  -0.180025483459E+04  energy without entropy=  -0.180025275825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6776: real time      0.6817
    FORCOR:  cpu time      0.1195: real time      0.1217
    FORHAR:  cpu time      0.0649: real time      0.0653
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25483459 eV

  energy  without entropy=    -1800.25275825  energy(sigma->0) =    -1800.25379642
 
 d Force = 0.5546982E-01[ 0.269E-02, 0.108E+00]  d Energy = 0.5561615E-01-0.146E-03
 d Force = 0.6796167E+00[ 0.427E+00, 0.932E+00]  d Ewald  = 0.6795125E+00 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.689648    1.028045
  FORCE total and by dimension   17.806258    3.298826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.254835  see above
  kinetic energy EKIN   =        10.945364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309470 eV

  maximum distance moved by ions :      0.81E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.3375: real time      0.3709
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135939.09 KBytes
  max/ min on nodes  :       6999.90       4333.68

    ORTHCH:  cpu time      0.3355: real time      0.3374
     LOOP+:  cpu time     11.1328: real time     11.3074


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.9354: real time      3.9614
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0670: real time      4.0938

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4513528E-01  (-0.3029675E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0359230 magnetization 

  free energy =  -0.180029997021E+04  energy without entropy=  -0.180029837486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3522: real time      0.3544
  RMM-DIIS:  cpu time      1.1926: real time      1.2025
    ORTHCH:  cpu time      0.1369: real time      0.1376
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1605853E-02  (-0.2016238E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0371448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  0.7581

  free energy =  -0.180030157606E+04  energy without entropy=  -0.180029971013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.4149: real time      1.4329
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0335: real time      2.0553

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4662926E-03  (-0.4784096E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0371110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626  0.7626

  free energy =  -0.180030204235E+04  energy without entropy=  -0.180030028189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3933: real time      0.3956
  RMM-DIIS:  cpu time      1.0403: real time      1.0479
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6459: real time      1.6570

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.1539418E-05  (-0.5566749E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0371110 magnetization 

  free energy =  -0.180030204389E+04  energy without entropy=  -0.180030028728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6783: real time      0.6824
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30204389 eV

  energy  without entropy=    -1800.30028728  energy(sigma->0) =    -1800.30116559
 
 d Force = 0.4707717E-01[-0.558E-02, 0.997E-01]  d Energy = 0.4720930E-01-0.132E-03
 d Force = 0.7634283E+00[ 0.509E+00, 0.102E+01]  d Ewald  = 0.7633265E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.561767    1.026473
  FORCE total and by dimension   17.779035    3.175536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.302044  see above
  kinetic energy EKIN   =        10.992475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309569 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3468: real time      0.3601
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135925.63 KBytes
  max/ min on nodes  :       7000.06       4334.27

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.2755: real time     11.3772


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.9006: real time      3.9336
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0299: real time      4.0639

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3748371E-01  (-0.3320370E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0390414 magnetization 

  free energy =  -0.180033952606E+04  energy without entropy=  -0.180033807355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3504: real time      0.3535
  RMM-DIIS:  cpu time      1.1945: real time      1.2053
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8387: real time      1.8540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1640637E-02  (-0.1980128E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0381308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  0.7537

  free energy =  -0.180034116670E+04  energy without entropy=  -0.180033996946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3449: real time      0.3471
  RMM-DIIS:  cpu time      1.4047: real time      1.4262
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0198: real time      2.0450

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4363040E-03  (-0.4412122E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0379381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  0.7731  0.7731

  free energy =  -0.180034160300E+04  energy without entropy=  -0.180034032955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0633
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3580: real time      0.3603
  RMM-DIIS:  cpu time      1.0413: real time      1.0492
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6272

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.6858085E-05  (-0.5598462E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0379381 magnetization 

  free energy =  -0.180034160986E+04  energy without entropy=  -0.180034031445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6815: real time      0.6858
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34160986 eV

  energy  without entropy=    -1800.34031445  energy(sigma->0) =    -1800.34096216
 
 d Force = 0.3938324E-01[-0.130E-01, 0.917E-01]  d Energy = 0.3956597E-01-0.183E-03
 d Force = 0.8380858E+00[ 0.584E+00, 0.109E+01]  d Ewald  = 0.8379822E+00 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.410143    1.025261
  FORCE total and by dimension   17.758044    3.033789
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.341610  see above
  kinetic energy EKIN   =        11.031929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309681 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3473: real time      0.3604
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135926.11 KBytes
  max/ min on nodes  :       7003.47       4331.81

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.2206: real time     11.3358


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7762: real time      3.8013
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9083: real time      3.9344

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3109135E-01  (-0.2433270E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0391862 magnetization 

  free energy =  -0.180037269436E+04  energy without entropy=  -0.180037184158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0622
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3461: real time      0.3484
  RMM-DIIS:  cpu time      1.2018: real time      1.2105
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8200: real time      1.8348

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1620950E-02  (-0.1948658E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0400666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  0.7529

  free energy =  -0.180037431531E+04  energy without entropy=  -0.180037333340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4888: real time      1.5001
    ORTHCH:  cpu time      0.1331: real time      0.1338
       DOS:  cpu time      0.0063: real time      0.0063
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1064: real time      2.1215

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5008564E-03  (-0.5065241E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0402756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8378
  0.8378  0.8378

  free energy =  -0.180037481616E+04  energy without entropy=  -0.180037386387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3947: real time      0.3971
  RMM-DIIS:  cpu time      1.0507: real time      1.0589
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6689

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1091204E-04  (-0.5965730E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0402756 magnetization 

  free energy =  -0.180037482708E+04  energy without entropy=  -0.180037390025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.7667: real time      0.7711
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37482708 eV

  energy  without entropy=    -1800.37390025  energy(sigma->0) =    -1800.37436367
 
 d Force = 0.3307460E-01[-0.188E-01, 0.849E-01]  d Energy = 0.3321721E-01-0.143E-03
 d Force = 0.9069830E+00[ 0.653E+00, 0.116E+01]  d Ewald  = 0.9068932E+00 0.897E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.238249    1.023937
  FORCE total and by dimension   17.735103    2.875730
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.374827  see above
  kinetic energy EKIN   =        11.065097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309730 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.3457: real time      0.3591
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135921.09 KBytes
  max/ min on nodes  :       7002.95       4329.49

    ORTHCH:  cpu time      0.3370: real time      0.3390
     LOOP+:  cpu time     11.2946: real time     11.3878


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.8250: real time      3.8502
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9544: real time      3.9806

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2651649E-01  (-0.3203657E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0427796 magnetization 

  free energy =  -0.180040133265E+04  energy without entropy=  -0.180040070145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0617
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.4063: real time      0.4088
  RMM-DIIS:  cpu time      1.2098: real time      1.2184
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8904: real time      1.9029

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1707341E-02  (-0.1914316E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0420796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  0.7530

  free energy =  -0.180040303999E+04  energy without entropy=  -0.180040248370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.4363: real time      1.4471
    ORTHCH:  cpu time      0.1351: real time      0.1358
       DOS:  cpu time      0.0057: real time      0.0057
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0564: real time      2.0708

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5004961E-03  (-0.4974663E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0416747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.180040354049E+04  energy without entropy=  -0.180040296956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3462: real time      0.3484
  RMM-DIIS:  cpu time      1.0164: real time      1.0295
    ORTHCH:  cpu time      0.1356: real time      0.1363
       DOS:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.5732: real time      1.5896

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2123042E-04  (-0.5609785E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0416747 magnetization 

  free energy =  -0.180040356172E+04  energy without entropy=  -0.180040297622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0575
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7441: real time      0.7485
    FORCOR:  cpu time      0.1195: real time      0.1258
    FORHAR:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40356172 eV

  energy  without entropy=    -1800.40297622  energy(sigma->0) =    -1800.40326897
 
 d Force = 0.2847004E-01[-0.229E-01, 0.799E-01]  d Energy = 0.2873464E-01-0.265E-03
 d Force = 0.9730382E+00[ 0.720E+00, 0.123E+01]  d Ewald  = 0.9729557E+00 0.825E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.045922    1.022649
  FORCE total and by dimension   17.712794    2.702751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.403562  see above
  kinetic energy EKIN   =        11.093678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.309884 eV

  maximum distance moved by ions :      0.95E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3826: real time      0.4257
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135923.95 KBytes
  max/ min on nodes  :       7004.50       4331.31

    ORTHCH:  cpu time      0.3338: real time      0.3359
     LOOP+:  cpu time     11.3081: real time     11.4394


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.7949: real time      3.8206
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0562: real time      0.0566
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.9239: real time      3.9506

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2400189E-01  (-0.3722765E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0440746 magnetization 

  free energy =  -0.180042754238E+04  energy without entropy=  -0.180042720851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      1.1971: real time      1.2061
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8316

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1690703E-02  (-0.1778624E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0441358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.180042923308E+04  energy without entropy=  -0.180042888549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3504: real time      0.3528
  RMM-DIIS:  cpu time      1.4332: real time      1.4437
    ORTHCH:  cpu time      0.1375: real time      0.1388
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0539: real time      2.0690

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4233497E-03  (-0.4197687E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0441556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.180042965643E+04  energy without entropy=  -0.180042931019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      1.0057: real time      1.0138
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6080

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3216635E-04  (-0.5107176E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0441556 magnetization 

  free energy =  -0.180042968860E+04  energy without entropy=  -0.180042934618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42968860 eV

  energy  without entropy=    -1800.42934618  energy(sigma->0) =    -1800.42951739
 
 d Force = 0.2588867E-01[-0.248E-01, 0.766E-01]  d Energy = 0.2612688E-01-0.238E-03
 d Force = 0.1038532E+01[ 0.788E+00, 0.129E+01]  d Ewald  = 0.1038461E+01 0.706E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.845391    1.020881
  FORCE total and by dimension   17.682178    2.523213
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.429689  see above
  kinetic energy EKIN   =        11.119680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310009 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3433: real time      0.3789
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135930.08 KBytes
  max/ min on nodes  :       7005.53       4331.38

    ORTHCH:  cpu time      0.3367: real time      0.3390
     LOOP+:  cpu time     11.1048: real time     11.2278


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      3.8771: real time      3.9334
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0851: real time      0.0854
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0360: real time      4.0932

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2367341E-01  (-0.2697718E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0468393 magnetization 

  free energy =  -0.180045332984E+04  energy without entropy=  -0.180045314812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3481: real time      0.3502
  RMM-DIIS:  cpu time      1.1994: real time      1.2081
    ORTHCH:  cpu time      0.1722: real time      0.1729
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8543: real time      1.8667

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1519895E-02  (-0.1633139E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0463568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.180045484973E+04  energy without entropy=  -0.180045467766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.4362: real time      1.4467
    ORTHCH:  cpu time      0.1409: real time      0.1416
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0565: real time      2.0707

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4159838E-03  (-0.4151195E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0459724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788  0.6788

  free energy =  -0.180045526572E+04  energy without entropy=  -0.180045509088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3491: real time      0.3523
  RMM-DIIS:  cpu time      0.9996: real time      1.0077
    ORTHCH:  cpu time      0.1368: real time      0.1375
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.5599: real time      1.5724

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2130224E-04  (-0.4724061E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0459724 magnetization 

  free energy =  -0.180045528702E+04  energy without entropy=  -0.180045510917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6813: real time      0.6857
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45528702 eV

  energy  without entropy=    -1800.45510917  energy(sigma->0) =    -1800.45519809
 
 d Force = 0.2536089E-01[-0.249E-01, 0.756E-01]  d Energy = 0.2559842E-01-0.238E-03
 d Force = 0.1104584E+01[ 0.856E+00, 0.135E+01]  d Ewald  = 0.1104518E+01 0.664E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.632567    1.018694
  FORCE total and by dimension   17.644304    2.421189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.455287  see above
  kinetic energy EKIN   =        11.145145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310142 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3347: real time      0.3787
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135935.71 KBytes
  max/ min on nodes  :       7004.18       4332.24

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.2124: real time     11.3651


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8205: real time      3.8457
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1008: real time      0.1016
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.9959: real time      4.0225

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2489065E-01  (-0.2889583E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0484535 magnetization 

  free energy =  -0.180048015637E+04  energy without entropy=  -0.180048007276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0642
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3510: real time      0.3534
  RMM-DIIS:  cpu time      1.1963: real time      1.2048
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8207: real time      1.8332

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1626202E-02  (-0.1776674E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0485365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594

  free energy =  -0.180048178258E+04  energy without entropy=  -0.180048169407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.4136: real time      0.4160
  RMM-DIIS:  cpu time      1.4983: real time      1.5089
    ORTHCH:  cpu time      0.1398: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1809: real time      2.1956

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4555843E-03  (-0.4572907E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0485596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8424
  0.8424  0.8424

  free energy =  -0.180048223816E+04  energy without entropy=  -0.180048214989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0805
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.0187: real time      1.0340
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5979: real time      1.6166

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2481984E-04  (-0.5608753E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0485596 magnetization 

  free energy =  -0.180048226298E+04  energy without entropy=  -0.180048217693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6802: real time      0.6845
    FORCOR:  cpu time      0.1031: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0498
    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  =     -1800.48226298 eV

  energy  without entropy=    -1800.48217693  energy(sigma->0) =    -1800.48221996
 
 d Force = 0.2675806E-01[-0.229E-01, 0.764E-01]  d Energy = 0.2697596E-01-0.218E-03
 d Force = 0.1171263E+01[ 0.924E+00, 0.142E+01]  d Ewald  = 0.1171209E+01 0.539E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0799


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.632943    1.015706
  FORCE total and by dimension   17.592545    2.380539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.482263  see above
  kinetic energy EKIN   =        11.171986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310277 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3423: real time      0.3598
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.76 KBytes
  max/ min on nodes  :       7005.07       4333.31

    ORTHCH:  cpu time      0.3399: real time      0.3419
     LOOP+:  cpu time     11.3153: real time     11.4184


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.8070: real time      3.8317
       DOS:  cpu time      0.0051: real time      0.0051
    CHARGE:  cpu time      0.0553: real time      0.0555
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9385: real time      3.9642

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2812668E-01  (-0.2634279E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0511422 magnetization 

  free energy =  -0.180051036484E+04  energy without entropy=  -0.180051032624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.1962: real time      1.2047
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8165: real time      1.8288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523445E-02  (-0.1639743E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0508326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255

  free energy =  -0.180051188829E+04  energy without entropy=  -0.180051185057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3460: real time      0.3482
  RMM-DIIS:  cpu time      1.4436: real time      1.4559
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0585: real time      2.0743

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4265597E-03  (-0.4212278E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0505199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  0.7394  0.7394

  free energy =  -0.180051231485E+04  energy without entropy=  -0.180051227654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0796
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.0014: real time      1.0086
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5628: real time      1.5915

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2554426E-04  (-0.4738128E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0505199 magnetization 

  free energy =  -0.180051234039E+04  energy without entropy=  -0.180051230163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0693: real time      0.0696
    FORLOC:  cpu time      0.0585: real time      0.0586
    FORNL :  cpu time      0.7261: real time      0.7305
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51234039 eV

  energy  without entropy=    -1800.51230163  energy(sigma->0) =    -1800.51232101
 
 d Force = 0.2986511E-01[-0.193E-01, 0.791E-01]  d Energy = 0.3007741E-01-0.212E-03
 d Force = 0.1237445E+01[ 0.992E+00, 0.148E+01]  d Ewald  = 0.1237397E+01 0.480E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.598178    1.012064
  FORCE total and by dimension   17.529461    2.273255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.512340  see above
  kinetic energy EKIN   =        11.201910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310431 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.313
 mean temperature <T/S>/<1/S>  :   286.313

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3480: real time      0.3709
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.88 KBytes
  max/ min on nodes  :       7006.31       4334.01

    ORTHCH:  cpu time      0.3384: real time      0.3402
     LOOP+:  cpu time     11.1725: real time     11.2914


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0695
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.9918: real time      4.0178
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1306: real time      4.1576

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3230730E-01  (-0.2590226E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0529265 magnetization 

  free energy =  -0.180054462214E+04  energy without entropy=  -0.180054460518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3510: real time      0.3533
  RMM-DIIS:  cpu time      1.1951: real time      1.2037
    ORTHCH:  cpu time      0.1412: real time      0.1420
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8171: real time      1.8296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1513459E-02  (-0.1556807E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0529576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826

  free energy =  -0.180054613560E+04  energy without entropy=  -0.180054611856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4845: real time      1.4955
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1030: real time      2.1178

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4024218E-03  (-0.3997220E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0529044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6395
  0.6395  0.6395

  free energy =  -0.180054653803E+04  energy without entropy=  -0.180054652106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3491: real time      0.3512
  RMM-DIIS:  cpu time      1.0015: real time      1.0088
    ORTHCH:  cpu time      0.1375: real time      0.1382
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5635: real time      1.5743

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3532789E-04  (-0.4397593E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0529044 magnetization 

  free energy =  -0.180054657335E+04  energy without entropy=  -0.180054655651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6797: real time      0.6840
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54657335 eV

  energy  without entropy=    -1800.54655651  energy(sigma->0) =    -1800.54656493
 
 d Force = 0.3401347E-01[-0.150E-01, 0.831E-01]  d Energy = 0.3423296E-01-0.219E-03
 d Force = 0.1301474E+01[ 0.106E+01, 0.155E+01]  d Ewald  = 0.1301428E+01 0.467E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.520367    1.007714
  FORCE total and by dimension   17.454126    2.109478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.546573  see above
  kinetic energy EKIN   =        11.235951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310623 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3306: real time      0.3812
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135945.70 KBytes
  max/ min on nodes  :       7005.37       4333.80

    ORTHCH:  cpu time      0.3366: real time      0.3385
     LOOP+:  cpu time     11.3208: real time     11.4498


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.9025: real time      3.9303
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0345: real time      4.0631

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3732113E-01  (-0.2782660E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0551710 magnetization 

  free energy =  -0.180058385916E+04  energy without entropy=  -0.180058385213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      1.1974: real time      1.2077
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1467119E-02  (-0.1528886E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0549860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.180058532627E+04  energy without entropy=  -0.180058531935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3522: real time      0.3545
  RMM-DIIS:  cpu time      1.4357: real time      1.4462
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0570: real time      2.0714

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3682999E-03  (-0.3660690E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0548144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6265
  0.6265  0.6265

  free energy =  -0.180058569457E+04  energy without entropy=  -0.180058568759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0621
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3479: real time      0.3501
  RMM-DIIS:  cpu time      1.0013: real time      1.0086
    ORTHCH:  cpu time      0.1348: real time      0.1355
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.5603: real time      1.5718

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3029418E-04  (-0.4362571E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0548144 magnetization 

  free energy =  -0.180058572487E+04  energy without entropy=  -0.180058571786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6805: real time      0.6847
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0508: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58572487 eV

  energy  without entropy=    -1800.58571786  energy(sigma->0) =    -1800.58572136
 
 d Force = 0.3890593E-01[-0.978E-02, 0.876E-01]  d Energy = 0.3915152E-01-0.246E-03
 d Force = 0.1360839E+01[ 0.112E+01, 0.160E+01]  d Ewald  = 0.1360801E+01 0.381E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.411211    1.002671
  FORCE total and by dimension   17.366772    2.082429
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.585725  see above
  kinetic energy EKIN   =        11.274852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.310873 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3395: real time      0.3598
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135952.55 KBytes
  max/ min on nodes  :       7007.37       4335.27

    ORTHCH:  cpu time      0.3392: real time      0.3419
     LOOP+:  cpu time     11.1814: real time     11.3091


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7832: real time      3.8082
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9129: real time      3.9387

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4216209E-01  (-0.2260540E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0566210 magnetization 

  free energy =  -0.180062785666E+04  energy without entropy=  -0.180062785369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0901
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3462: real time      0.3502
  RMM-DIIS:  cpu time      1.2260: real time      1.2395
    ORTHCH:  cpu time      0.1363: real time      0.1376
       DOS:  cpu time      0.0031: real time      0.0034
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8684: real time      1.8894

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1600448E-02  (-0.1667629E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0568217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5913
  0.5913

  free energy =  -0.180062945711E+04  energy without entropy=  -0.180062945408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3470: real time      0.3492
  RMM-DIIS:  cpu time      1.4736: real time      1.4846
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0907: real time      2.1054

 eigenvalue-minimisations  :  1826
 total energy-change (2. order) :-0.4504792E-03  (-0.4512725E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0569740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175  0.6175

  free energy =  -0.180062990759E+04  energy without entropy=  -0.180062990458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3480: real time      0.3504
  RMM-DIIS:  cpu time      1.0012: real time      1.0085
    ORTHCH:  cpu time      0.2004: real time      0.2012
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6318

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2896814E-04  (-0.4459348E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0569740 magnetization 

  free energy =  -0.180062993656E+04  energy without entropy=  -0.180062993359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0593
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62993656 eV

  energy  without entropy=    -1800.62993359  energy(sigma->0) =    -1800.62993507
 
 d Force = 0.4399938E-01[-0.480E-02, 0.928E-01]  d Energy = 0.4421169E-01-0.212E-03
 d Force = 0.1412928E+01[ 0.117E+01, 0.166E+01]  d Ewald  = 0.1412894E+01 0.350E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.316412    0.997132
  FORCE total and by dimension   17.270834    2.007620
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.629937  see above
  kinetic energy EKIN   =        11.318817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.311120 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3274: real time      0.3810
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135958.74 KBytes
  max/ min on nodes  :       7008.05       4337.49

    ORTHCH:  cpu time      0.3372: real time      0.3391
     LOOP+:  cpu time     11.1922: real time     11.3313


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8722: real time      3.8975
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0033: real time      4.0295

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4692255E-01  (-0.2895395E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0588627 magnetization 

  free energy =  -0.180067683014E+04  energy without entropy=  -0.180067682883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.1984: real time      1.2082
    ORTHCH:  cpu time      0.1366: real time      0.1372
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8312

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1573599E-02  (-0.1695550E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0587175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.180067840374E+04  energy without entropy=  -0.180067840244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3425: real time      0.3449
  RMM-DIIS:  cpu time      1.4651: real time      1.4802
    ORTHCH:  cpu time      0.1400: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0787: real time      2.0976

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4142859E-03  (-0.4159086E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0585688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  0.7712  0.7712

  free energy =  -0.180067881803E+04  energy without entropy=  -0.180067881673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3451: real time      0.3474
  RMM-DIIS:  cpu time      1.0321: real time      1.0405
    ORTHCH:  cpu time      0.1663: real time      0.1677
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6166: real time      1.6291

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1467107E-04  (-0.5119604E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0585688 magnetization 

  free energy =  -0.180067883270E+04  energy without entropy=  -0.180067883140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0508: real time      0.0511
    FORNL :  cpu time      0.7299: real time      0.7345
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67883270 eV

  energy  without entropy=    -1800.67883140  energy(sigma->0) =    -1800.67883205
 
 d Force = 0.4867741E-01[-0.143E-03, 0.975E-01]  d Energy = 0.4889614E-01-0.219E-03
 d Force = 0.1454974E+01[ 0.121E+01, 0.170E+01]  d Ewald  = 0.1454940E+01 0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.266618    0.991330
  FORCE total and by dimension   17.170334    2.007523
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.678833  see above
  kinetic energy EKIN   =        11.367434
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.311399 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3287: real time      0.3965
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135958.27 KBytes
  max/ min on nodes  :       7006.48       4338.08

    ORTHCH:  cpu time      0.3353: real time      0.3372
     LOOP+:  cpu time     11.2753: real time     11.4530


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7324: real time      3.7589
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8637: real time      3.8911

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5076390E-01  (-0.2905821E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0599287 magnetization 

  free energy =  -0.180072958192E+04  energy without entropy=  -0.180072958129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0923
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3467: real time      0.3491
  RMM-DIIS:  cpu time      1.1958: real time      1.2049
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8414: real time      1.8584

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1642365E-02  (-0.1757298E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0602956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.180073122429E+04  energy without entropy=  -0.180073122363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.4368: real time      1.4473
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0574: real time      2.0715

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4462745E-03  (-0.4432195E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0605036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640  0.7640

  free energy =  -0.180073167056E+04  energy without entropy=  -0.180073166991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3488: real time      0.3511
  RMM-DIIS:  cpu time      1.0215: real time      1.0293
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5821: real time      1.5933

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2625918E-04  (-0.5315642E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0605036 magnetization 

  free energy =  -0.180073169682E+04  energy without entropy=  -0.180073169618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0561
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6867: real time      0.6911
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.73169682 eV

  energy  without entropy=    -1800.73169618  energy(sigma->0) =    -1800.73169650
 
 d Force = 0.5265307E-01[ 0.363E-02, 0.102E+00]  d Energy = 0.5286412E-01-0.211E-03
 d Force = 0.1484518E+01[ 0.124E+01, 0.173E+01]  d Ewald  = 0.1484493E+01 0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.214413    0.985553
  FORCE total and by dimension   17.070279    2.051865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.731697  see above
  kinetic energy EKIN   =        11.420002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.311695 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3289: real time      0.4706
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.16 KBytes
  max/ min on nodes  :       7007.52       4338.90

    ORTHCH:  cpu time      0.3376: real time      0.3397
     LOOP+:  cpu time     11.0489: real time     11.2924


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.0250: real time      4.0540
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1561: real time      4.1861

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5381745E-01  (-0.2440985E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0617724 magnetization 

  free energy =  -0.180078548801E+04  energy without entropy=  -0.180078548760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3494: real time      0.3515
  RMM-DIIS:  cpu time      1.2370: real time      1.2457
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0577: real time      0.0579
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8578: real time      1.8701

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1513265E-02  (-0.1626468E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0618556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.180078700128E+04  energy without entropy=  -0.180078700086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3514: real time      0.3536
  RMM-DIIS:  cpu time      1.4356: real time      1.4465
    ORTHCH:  cpu time      0.1409: real time      0.1417
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0595: real time      2.0742

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4061549E-03  (-0.4053030E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0618054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473  0.7473

  free energy =  -0.180078740743E+04  energy without entropy=  -0.180078740702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3472: real time      0.3495
  RMM-DIIS:  cpu time      0.9994: real time      1.0071
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5592: real time      1.5703

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2128546E-04  (-0.4952303E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0618054 magnetization 

  free energy =  -0.180078742872E+04  energy without entropy=  -0.180078742831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0573
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6819: real time      0.6861
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0625: real time      0.0626
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78742872 eV

  energy  without entropy=    -1800.78742831  energy(sigma->0) =    -1800.78742852
 
 d Force = 0.5550185E-01[ 0.624E-02, 0.105E+00]  d Energy = 0.5573190E-01-0.230E-03
 d Force = 0.1499126E+01[ 0.125E+01, 0.175E+01]  d Ewald  = 0.1499100E+01 0.256E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0943: 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     2.247658    0.979885
  FORCE total and by dimension   16.972109    2.082611
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.787429  see above
  kinetic energy EKIN   =        11.475403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.312026 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3444: real time      0.4164
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.26 KBytes
  max/ min on nodes  :       7007.51       4339.23

    ORTHCH:  cpu time      0.3370: real time      0.3389
     LOOP+:  cpu time     11.3774: real time     11.5555


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7407: real time      3.7664
       DOS:  cpu time      0.0081: real time      0.0082
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8773: real time      3.9041

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5494649E-01  (-0.2353548E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0625061 magnetization 

  free energy =  -0.180084235392E+04  energy without entropy=  -0.180084235351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.2155: real time      1.2245
    ORTHCH:  cpu time      0.1939: real time      0.1946
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8890: real time      1.9018

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1699371E-02  (-0.1787227E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0630600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.180084405329E+04  energy without entropy=  -0.180084405287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3633: real time      0.3658
  RMM-DIIS:  cpu time      1.4439: real time      1.4552
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0774: real time      2.0926

 eigenvalue-minimisations  :  1829
 total energy-change (2. order) :-0.5049171E-03  (-0.5002257E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0634074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.180084455821E+04  energy without entropy=  -0.180084455780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3501: real time      0.3523
  RMM-DIIS:  cpu time      0.9915: real time      1.0038
    ORTHCH:  cpu time      0.1406: real time      0.1412
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5540: real time      1.5696

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3417478E-04  (-0.5028365E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0634074 magnetization 

  free energy =  -0.180084459238E+04  energy without entropy=  -0.180084459197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6804: real time      0.6847
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.84459238 eV

  energy  without entropy=    -1800.84459197  energy(sigma->0) =    -1800.84459218
 
 d Force = 0.5690444E-01[ 0.724E-02, 0.107E+00]  d Energy = 0.5716366E-01-0.259E-03
 d Force = 0.1497288E+01[ 0.125E+01, 0.174E+01]  d Ewald  = 0.1497272E+01 0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.274128    0.974555
  FORCE total and by dimension   16.879792    2.099028
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.844592  see above
  kinetic energy EKIN   =        11.532192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.312400 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3275: real time      0.3816
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135942.98 KBytes
  max/ min on nodes  :       7007.64       4339.14

    ORTHCH:  cpu time      0.3389: real time      0.3411
     LOOP+:  cpu time     11.0983: real time     11.2437


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8181: real time      3.8441
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9465: real time      3.9734

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5487960E-01  (-0.2782853E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0642744 magnetization 

  free energy =  -0.180089943780E+04  energy without entropy=  -0.180089943701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3458: real time      0.3480
  RMM-DIIS:  cpu time      1.1984: real time      1.2070
    ORTHCH:  cpu time      0.1574: real time      0.1581
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8314: real time      1.8437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1588654E-02  (-0.1670368E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0645129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  0.7094

  free energy =  -0.180090102646E+04  energy without entropy=  -0.180090102561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.4417: real time      1.4522
    ORTHCH:  cpu time      0.1327: real time      0.1333
       DOS:  cpu time      0.0070: real time      0.0070
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0573: real time      2.0716

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4321927E-03  (-0.4281770E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0645877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693  0.6693

  free energy =  -0.180090145865E+04  energy without entropy=  -0.180090145783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0940
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.0466: real time      1.0544
    ORTHCH:  cpu time      0.1396: real time      0.1401
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6386: real time      1.6507

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3177948E-04  (-0.4745780E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0645877 magnetization 

  free energy =  -0.180090149043E+04  energy without entropy=  -0.180090148963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6817: real time      0.6859
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0684: real time      0.0686
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.90149043 eV

  energy  without entropy=    -1800.90148963  energy(sigma->0) =    -1800.90149003
 
 d Force = 0.5660976E-01[ 0.657E-02, 0.107E+00]  d Energy = 0.5689805E-01-0.288E-03
 d Force = 0.1477766E+01[ 0.123E+01, 0.173E+01]  d Ewald  = 0.1477758E+01 0.811E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.282400    0.969876
  FORCE total and by dimension   16.798750    2.100895
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.901490  see above
  kinetic energy EKIN   =        11.588681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.312809 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3901: real time      0.4054
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.63 KBytes
  max/ min on nodes  :       7006.97       4339.40

    ORTHCH:  cpu time      0.3381: real time      0.3402
     LOOP+:  cpu time     11.2519: real time     11.3461


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      5.6186: real time      5.6500
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      5.7522: real time      5.7845

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5280619E-01  (-0.2719953E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0652486 magnetization 

  free energy =  -0.180095426484E+04  energy without entropy=  -0.180095426213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      1.2393: real time      1.2479
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8576: real time      1.8698

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1499745E-02  (-0.1560530E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0657864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811

  free energy =  -0.180095576458E+04  energy without entropy=  -0.180095576185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      1.4422: real time      1.4528
    ORTHCH:  cpu time      0.1394: real time      0.1400
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0590: real time      2.0734

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3810852E-03  (-0.3777429E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0660405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470  0.6470

  free energy =  -0.180095614567E+04  energy without entropy=  -0.180095614298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3494: real time      0.3518
  RMM-DIIS:  cpu time      1.0230: real time      1.0307
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5829: real time      1.5942

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3410902E-04  (-0.4584683E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0660405 magnetization 

  free energy =  -0.180095617978E+04  energy without entropy=  -0.180095617710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0562
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6776: real time      0.6822
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95617978 eV

  energy  without entropy=    -1800.95617710  energy(sigma->0) =    -1800.95617844
 
 d Force = 0.5447659E-01[ 0.394E-02, 0.105E+00]  d Energy = 0.5468935E-01-0.213E-03
 d Force = 0.1440204E+01[ 0.119E+01, 0.169E+01]  d Ewald  = 0.1440211E+01-0.669E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.271549    0.965805
  FORCE total and by dimension   16.728225    2.087488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.956180  see above
  kinetic energy EKIN   =        11.643032
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.313148 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3985: real time      0.4434
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.17 KBytes
  max/ min on nodes  :       7006.16       4340.69

    ORTHCH:  cpu time      0.3879: real time      0.3900
     LOOP+:  cpu time     13.0677: real time     13.1960


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8908: real time      3.9166
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.0169: real time      4.0437

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4872030E-01  (-0.2006956E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0663567 magnetization 

  free energy =  -0.180100486597E+04  energy without entropy=  -0.180100485409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3487: real time      0.3512
  RMM-DIIS:  cpu time      1.2058: real time      1.2149
    ORTHCH:  cpu time      0.1370: real time      0.1376
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8239: real time      1.8368

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1591645E-02  (-0.1663699E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0668322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.180100645762E+04  energy without entropy=  -0.180100644493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0916
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3464: real time      0.3486
  RMM-DIIS:  cpu time      1.4373: real time      1.4481
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0684: real time      2.1016

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4578354E-03  (-0.4620104E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0670755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998  0.5998

  free energy =  -0.180100691545E+04  energy without entropy=  -0.180100690309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.0097: real time      1.0171
    ORTHCH:  cpu time      0.1371: real time      0.1377
       DOS:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.5698: real time      1.5806

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2583585E-04  (-0.4427250E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0670755 magnetization 

  free energy =  -0.180100694129E+04  energy without entropy=  -0.180100692932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6834: real time      0.6875
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.00694129 eV

  energy  without entropy=    -1801.00692932  energy(sigma->0) =    -1801.00693530
 
 d Force = 0.5043948E-01[-0.498E-03, 0.101E+00]  d Energy = 0.5076151E-01-0.322E-03
 d Force = 0.1384832E+01[ 0.113E+01, 0.164E+01]  d Ewald  = 0.1384849E+01-0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.243305    0.962772
  FORCE total and by dimension   16.675695    2.060581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.006941  see above
  kinetic energy EKIN   =        11.693355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.313587 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.385
 mean temperature <T/S>/<1/S>  :   296.385

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3471: real time      0.3688
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.77 KBytes
  max/ min on nodes  :       7006.55       4340.59

    ORTHCH:  cpu time      0.3459: real time      0.3479
     LOOP+:  cpu time     11.2080: real time     11.3255


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.9535: real time      3.9812
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0842: real time      4.1130

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4279360E-01  (-0.2821651E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0671239 magnetization 

  free energy =  -0.180104970905E+04  energy without entropy=  -0.180104965575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0627
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.2438: real time      1.2526
    ORTHCH:  cpu time      0.1372: real time      0.1378
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8641: real time      1.8785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617410E-02  (-0.1715890E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0678905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5871
  0.5871

  free energy =  -0.180105132646E+04  energy without entropy=  -0.180105127477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3683: real time      0.3707
  RMM-DIIS:  cpu time      1.4991: real time      1.5096
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1354: real time      2.1498

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4544790E-03  (-0.4555992E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0683351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326  0.7326

  free energy =  -0.180105178094E+04  energy without entropy=  -0.180105172995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      1.0050: real time      1.0125
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5666: real time      1.5775

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2286902E-04  (-0.5165106E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0683351 magnetization 

  free energy =  -0.180105180381E+04  energy without entropy=  -0.180105175257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6799: real time      0.6844
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05180381 eV

  energy  without entropy=    -1801.05175257  energy(sigma->0) =    -1801.05177819
 
 d Force = 0.4459034E-01[-0.682E-02, 0.960E-01]  d Energy = 0.4486252E-01-0.272E-03
 d Force = 0.1312975E+01[ 0.106E+01, 0.157E+01]  d Ewald  = 0.1313006E+01-0.309E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.196210    0.960787
  FORCE total and by dimension   16.641317    2.018474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.051804  see above
  kinetic energy EKIN   =        11.737840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.313964 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3329: real time      0.3770
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.20 KBytes
  max/ min on nodes  :       7006.70       4341.55

    ORTHCH:  cpu time      0.3355: real time      0.3374
     LOOP+:  cpu time     11.3497: real time     11.4749


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8996: real time      3.9248
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0272: real time      4.0533

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3511136E-01  (-0.3503735E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0686612 magnetization 

  free energy =  -0.180108689230E+04  energy without entropy=  -0.180108670398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3461: real time      0.3491
  RMM-DIIS:  cpu time      1.1986: real time      1.2072
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8170: real time      1.8301

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1681490E-02  (-0.1808383E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0691592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6186
  0.6186

  free energy =  -0.180108857379E+04  energy without entropy=  -0.180108837607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3484: real time      0.3505
  RMM-DIIS:  cpu time      1.5043: real time      1.5370
    ORTHCH:  cpu time      0.1413: real time      0.1420
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0549: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1228: real time      2.1593

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4361117E-03  (-0.4362432E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0694149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  0.7731  0.7731

  free energy =  -0.180108900990E+04  energy without entropy=  -0.180108881722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3525
  RMM-DIIS:  cpu time      1.0297: real time      1.0371
    ORTHCH:  cpu time      0.1391: real time      0.1397
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5914: real time      1.6023

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2143394E-04  (-0.5421648E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0694149 magnetization 

  free energy =  -0.180108903133E+04  energy without entropy=  -0.180108884531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6795: real time      0.6836
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08903133 eV

  energy  without entropy=    -1801.08884531  energy(sigma->0) =    -1801.08893832
 
 d Force = 0.3694844E-01[-0.149E-01, 0.888E-01]  d Energy = 0.3722752E-01-0.279E-03
 d Force = 0.1226430E+01[ 0.974E+00, 0.148E+01]  d Ewald  = 0.1226469E+01-0.386E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.130241    0.960195
  FORCE total and by dimension   16.631062    1.960095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.089031  see above
  kinetic energy EKIN   =        11.774705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.314327 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3407: real time      0.3577
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.42 KBytes
  max/ min on nodes  :       7006.48       4340.96

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.2669: real time     11.3840


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7487: real time      3.7744
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.8780: real time      3.9045

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2605167E-01  (-0.2640443E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0697750 magnetization 

  free energy =  -0.180111506157E+04  energy without entropy=  -0.180111451397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0629
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3499: real time      0.3526
  RMM-DIIS:  cpu time      1.1956: real time      1.2041
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8167: real time      1.8303

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1568429E-02  (-0.1662802E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0704316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5751
  0.5751

  free energy =  -0.180111663000E+04  energy without entropy=  -0.180111611268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3484: real time      0.3506
  RMM-DIIS:  cpu time      1.4459: real time      1.4568
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0637: real time      2.0783

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4453467E-03  (-0.4460150E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0707795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  0.7306  0.7306

  free energy =  -0.180111707535E+04  energy without entropy=  -0.180111656450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3505: real time      0.3527
  RMM-DIIS:  cpu time      1.0088: real time      1.0162
    ORTHCH:  cpu time      0.1398: real time      0.1407
       DOS:  cpu time      0.0038: real time      0.0038
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.5852

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2865143E-04  (-0.5247133E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0707795 magnetization 

  free energy =  -0.180111710400E+04  energy without entropy=  -0.180111658757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7360: real time      0.7405
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.11710400 eV

  energy  without entropy=    -1801.11658757  energy(sigma->0) =    -1801.11684578
 
 d Force = 0.2778064E-01[-0.245E-01, 0.801E-01]  d Energy = 0.2807267E-01-0.292E-03
 d Force = 0.1128005E+01[ 0.876E+00, 0.138E+01]  d Ewald  = 0.1128049E+01-0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.087581    0.961046
  FORCE total and by dimension   16.645811    1.896265
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.117104  see above
  kinetic energy EKIN   =        11.802432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.314672 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3397: real time      0.3572
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135951.90 KBytes
  max/ min on nodes  :       7006.71       4341.62

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     11.1277: real time     11.2250


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.8716: real time      3.8968
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.0006: real time      4.0267

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1588293E-01  (-0.2960763E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0710008 magnetization 

  free energy =  -0.180113295828E+04  energy without entropy=  -0.180113186759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.1970: real time      1.2064
    ORTHCH:  cpu time      0.1343: real time      0.1349
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8151: real time      1.8282

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609893E-02  (-0.1709710E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0716661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346

  free energy =  -0.180113456817E+04  energy without entropy=  -0.180113349004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3468: real time      0.3491
  RMM-DIIS:  cpu time      1.4379: real time      1.4487
    ORTHCH:  cpu time      0.1393: real time      0.1398
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0810: real time      0.0813
    MIXING:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      2.0818: real time      2.0963

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4515705E-03  (-0.4460028E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0720001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  0.7362  0.7362

  free energy =  -0.180113501974E+04  energy without entropy=  -0.180113395873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0679
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3640: real time      0.3663
  RMM-DIIS:  cpu time      1.0012: real time      1.0085
    ORTHCH:  cpu time      0.1384: real time      0.1390
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5853: real time      1.5961

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3305855E-04  (-0.4963703E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0720001 magnetization 

  free energy =  -0.180113505280E+04  energy without entropy=  -0.180113399763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6790: real time      0.6832
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.13505280 eV

  energy  without entropy=    -1801.13399763  energy(sigma->0) =    -1801.13452522
 
 d Force = 0.1764516E-01[-0.348E-01, 0.701E-01]  d Energy = 0.1794881E-01-0.304E-03
 d Force = 0.1021087E+01[ 0.770E+00, 0.127E+01]  d Ewald  = 0.1021132E+01-0.444E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.112419    0.963450
  FORCE total and by dimension   16.687451    1.932646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.135053  see above
  kinetic energy EKIN   =        11.820058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.314995 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3309: real time      0.3810
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.95 KBytes
  max/ min on nodes  :       7009.48       4341.59

    ORTHCH:  cpu time      0.3358: real time      0.3380
     LOOP+:  cpu time     11.1833: real time     11.3118


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.9286: real time      3.9580
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0618: real time      4.0923

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5298960E-02  (-0.2849413E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0723318 magnetization 

  free energy =  -0.180114031870E+04  energy without entropy=  -0.180113868236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3482: real time      0.3504
  RMM-DIIS:  cpu time      1.1961: real time      1.2052
    ORTHCH:  cpu time      0.1377: real time      0.1383
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8133: real time      1.8260

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1636303E-02  (-0.1705985E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0733043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  0.7604

  free energy =  -0.180114195501E+04  energy without entropy=  -0.180114022088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3502
  RMM-DIIS:  cpu time      1.4453: real time      1.4560
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0644: real time      2.0787

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4470687E-03  (-0.4439683E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0736577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.180114240208E+04  energy without entropy=  -0.180114070779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3525: real time      0.3548
  RMM-DIIS:  cpu time      0.9965: real time      1.0037
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.5588: real time      1.5696

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3770480E-04  (-0.4841502E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0736577 magnetization 

  free energy =  -0.180114243978E+04  energy without entropy=  -0.180114074612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6768: real time      0.6810
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.14243978 eV

  energy  without entropy=    -1801.14074612  energy(sigma->0) =    -1801.14159295
 
 d Force = 0.7079788E-02[-0.455E-01, 0.596E-01]  d Energy = 0.7386977E-02-0.307E-03
 d Force = 0.9094072E+00[ 0.660E+00, 0.116E+01]  d Ewald  = 0.9094556E+00-0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.125715    0.967439
  FORCE total and by dimension   16.756539    1.952395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.142440  see above
  kinetic energy EKIN   =        11.827159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.315281 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3446: real time      0.3583
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.36 KBytes
  max/ min on nodes  :       7013.62       4343.38

    ORTHCH:  cpu time      0.3380: real time      0.3400
     LOOP+:  cpu time     11.2075: real time     11.3421


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.8507: real time      3.8758
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9792: real time      4.0051

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5047077E-02  (-0.3108150E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0739356 magnetization 

  free energy =  -0.180113735500E+04  energy without entropy=  -0.180113517338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3446: real time      0.3469
  RMM-DIIS:  cpu time      1.1990: real time      1.2087
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8136: real time      1.8271

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1595044E-02  (-0.1652020E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0748546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860

  free energy =  -0.180113895004E+04  energy without entropy=  -0.180113659928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.4220: real time      0.4347
  RMM-DIIS:  cpu time      1.4637: real time      1.4743
    ORTHCH:  cpu time      0.1333: real time      0.1339
       DOS:  cpu time      0.0086: real time      0.0086
    CHARGE:  cpu time      0.0736: real time      0.0739
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1738: real time      2.1987

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4034483E-03  (-0.4000091E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0751108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143  0.6143

  free energy =  -0.180113935349E+04  energy without entropy=  -0.180113706472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0631
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.4104: real time      0.4127
  RMM-DIIS:  cpu time      1.0070: real time      1.0144
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6434

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3870251E-04  (-0.4746886E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0751108 magnetization 

  free energy =  -0.180113939219E+04  energy without entropy=  -0.180113709329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1045: real time      0.1049
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6827: real time      0.6868
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.13939219 eV

  energy  without entropy=    -1801.13709329  energy(sigma->0) =    -1801.13824274
 
 d Force =-0.3354135E-02[-0.558E-01, 0.491E-01]  d Energy =-0.3047586E-02-0.307E-03
 d Force = 0.7970172E+00[ 0.550E+00, 0.104E+01]  d Ewald  = 0.7970658E+00-0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.109789    0.972949
  FORCE total and by dimension   16.851967    1.955104
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.139392  see above
  kinetic energy EKIN   =        11.823867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.315525 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3469: real time      0.3599
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135957.82 KBytes
  max/ min on nodes  :       7014.37       4343.65

    ORTHCH:  cpu time      0.3401: real time      0.3423
     LOOP+:  cpu time     11.3701: real time     11.4747


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.8913: real time      3.9172
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0222: real time      4.0489

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1480815E-01  (-0.2484650E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0752008 magnetization 

  free energy =  -0.180112454534E+04  energy without entropy=  -0.180112190678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0748
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3499: real time      0.3525
  RMM-DIIS:  cpu time      1.2000: real time      1.2103
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8349: real time      1.8494

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1670105E-02  (-0.1716488E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0762987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5092
  0.5092

  free energy =  -0.180112621544E+04  energy without entropy=  -0.180112338527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.4370: real time      1.4487
    ORTHCH:  cpu time      0.1393: real time      0.1401
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0563: real time      2.0716

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4748800E-03  (-0.4741554E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0765723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  0.5407  0.5407

  free energy =  -0.180112669032E+04  energy without entropy=  -0.180112392448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      1.0010: real time      1.0083
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5701

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3551546E-04  (-0.4698577E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0765723 magnetization 

  free energy =  -0.180112672584E+04  energy without entropy=  -0.180112393348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.7178: real time      0.7256
    FORCOR:  cpu time      0.1048: real time      0.1052
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.12672584 eV

  energy  without entropy=    -1801.12393348  energy(sigma->0) =    -1801.12532966
 
 d Force =-0.1300650E-01[-0.653E-01, 0.393E-01]  d Energy =-0.1266635E-01-0.340E-03
 d Force = 0.6874426E+00[ 0.443E+00, 0.931E+00]  d Ewald  = 0.6874913E+00-0.487E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0832


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.064080    0.979848
  FORCE total and by dimension   16.971463    1.940854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.126726  see above
  kinetic energy EKIN   =        11.810960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.315766 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3342: real time      0.3848
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135947.84 KBytes
  max/ min on nodes  :       7015.94       4340.22

    ORTHCH:  cpu time      0.3387: real time      0.3406
     LOOP+:  cpu time     11.2238: real time     11.3576


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.8150: real time      3.8420
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9471: real time      3.9749

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2311430E-01  (-0.2664047E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0769857 magnetization 

  free energy =  -0.180110357603E+04  energy without entropy=  -0.180110053765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3490: real time      0.3514
  RMM-DIIS:  cpu time      1.2063: real time      1.2171
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0567: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8259: real time      1.8408

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1734450E-02  (-0.1813337E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0773994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4863
  0.4863

  free energy =  -0.180110531048E+04  energy without entropy=  -0.180110225917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3512
  RMM-DIIS:  cpu time      1.4399: real time      1.4517
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0585: real time      2.0742

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.5196286E-03  (-0.5212652E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0776019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162  0.7162

  free energy =  -0.180110583010E+04  energy without entropy=  -0.180110278620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0831
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.0139: real time      1.0216
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5738: real time      1.6076

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2369387E-04  (-0.5150077E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0776019 magnetization 

  free energy =  -0.180110585380E+04  energy without entropy=  -0.180110278777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6876: real time      0.6919
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.10585380 eV

  energy  without entropy=    -1801.10278777  energy(sigma->0) =    -1801.10432079
 
 d Force =-0.2121837E-01[-0.730E-01, 0.306E-01]  d Energy =-0.2087204E-01-0.346E-03
 d Force = 0.5839324E+00[ 0.343E+00, 0.825E+00]  d Ewald  = 0.5839841E+00-0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.110126    0.987501
  FORCE total and by dimension   17.104023    1.908557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.105854  see above
  kinetic energy EKIN   =        11.789864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.315990 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3411: real time      0.3585
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.80 KBytes
  max/ min on nodes  :       7013.75       4340.52

    ORTHCH:  cpu time      0.3407: real time      0.3428
     LOOP+:  cpu time     11.1263: real time     11.2665


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.9022: real time      3.9340
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0316: real time      4.0644

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2907743E-01  (-0.3011337E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0776169 magnetization 

  free energy =  -0.180107675267E+04  energy without entropy=  -0.180107367758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0841
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.3409: real time      0.3433
  RMM-DIIS:  cpu time      1.2337: real time      1.2429
    ORTHCH:  cpu time      0.1690: real time      0.1698
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8980: real time      1.9123

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552826E-02  (-0.1641816E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0784514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5491
  0.5491

  free energy =  -0.180107830550E+04  energy without entropy=  -0.180107508265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0773
    SETDIJ:  cpu time      0.0157: real time      0.0158
    EDDIAG:  cpu time      0.3593: real time      0.3616
  RMM-DIIS:  cpu time      1.4313: real time      1.4425
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0813: real time      2.0964

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4008301E-03  (-0.4009508E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0786828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  0.7725  0.7725

  free energy =  -0.180107870633E+04  energy without entropy=  -0.180107555965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3524: real time      0.3551
  RMM-DIIS:  cpu time      1.0140: real time      1.0219
    ORTHCH:  cpu time      0.1389: real time      0.1397
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5768: real time      1.5893

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2318912E-04  (-0.4997187E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0786828 magnetization 

  free energy =  -0.180107872952E+04  energy without entropy=  -0.180107550732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6793: real time      0.6839
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.07872952 eV

  energy  without entropy=    -1801.07550732  energy(sigma->0) =    -1801.07711842
 
 d Force =-0.2745694E-01[-0.787E-01, 0.238E-01]  d Energy =-0.2712428E-01-0.333E-03
 d Force = 0.4888486E+00[ 0.252E+00, 0.726E+00]  d Ewald  = 0.4889067E+00-0.581E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.147782    0.995411
  FORCE total and by dimension   17.241025    1.932305
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.078730  see above
  kinetic energy EKIN   =        11.762538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.316192 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3468: real time      0.3598
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.52 KBytes
  max/ min on nodes  :       7013.10       4339.45

    ORTHCH:  cpu time      0.3930: real time      0.3953
     LOOP+:  cpu time     11.3577: real time     11.4672


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0725
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.9383: real time      3.9672
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0855: real time      4.1153

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3317563E-01  (-0.2482904E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0790627 magnetization 

  free energy =  -0.180104553070E+04  energy without entropy=  -0.180104234062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3502: real time      0.3525
  RMM-DIIS:  cpu time      1.1956: real time      1.2057
    ORTHCH:  cpu time      0.1749: real time      0.1759
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0759: real time      0.0763
    MIXING:  cpu time      0.0107: real time      0.0107
    --------------------------------------------
      LOOP:  cpu time      1.8811: real time      1.8956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1400406E-02  (-0.1465092E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0787408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6663
  0.6663

  free energy =  -0.180104693111E+04  energy without entropy=  -0.180104406642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.4496: real time      0.4521
  RMM-DIIS:  cpu time      1.4339: real time      1.4445
    ORTHCH:  cpu time      0.1342: real time      0.1350
       DOS:  cpu time      0.0082: real time      0.0082
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1537: real time      2.1686

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3622303E-03  (-0.3607758E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0793206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.180104729334E+04  energy without entropy=  -0.180104425231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3508: real time      0.3530
  RMM-DIIS:  cpu time      0.9885: real time      0.9957
    ORTHCH:  cpu time      0.1359: real time      0.1365
       DOS:  cpu time      0.0050: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5506: real time      1.5611

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2957742E-04  (-0.3989748E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0793206 magnetization 

  free energy =  -0.180104732292E+04  energy without entropy=  -0.180104434493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6829: real time      0.6870
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.04732292 eV

  energy  without entropy=    -1801.04434493  energy(sigma->0) =    -1801.04583392
 
 d Force =-0.3164931E-01[-0.825E-01, 0.192E-01]  d Energy =-0.3140660E-01-0.243E-03
 d Force = 0.4033334E+00[ 0.170E+00, 0.637E+00]  d Ewald  = 0.4033906E+00-0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.172735    1.003122
  FORCE total and by dimension   17.374583    1.985716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.047323  see above
  kinetic energy EKIN   =        11.731014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.316309 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   305.003
 mean temperature <T/S>/<1/S>  :   305.003

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3351: real time      0.4140
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.00 KBytes
  max/ min on nodes  :       7013.75       4339.88

    ORTHCH:  cpu time      0.3401: real time      0.3421
     LOOP+:  cpu time     11.3825: real time     11.5428


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8056: real time      3.8310
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9368: real time      3.9631

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3614078E-01  (-0.2641072E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0783580 magnetization 

  free energy =  -0.180101115256E+04  energy without entropy=  -0.180100857066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0937
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3428: real time      0.3451
  RMM-DIIS:  cpu time      1.2101: real time      1.2189
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0565
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8548: real time      1.8693

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1898260E-02  (-0.1963057E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0798526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  0.7569

  free energy =  -0.180101305082E+04  energy without entropy=  -0.180101012845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0098: real time      0.0115
    EDDIAG:  cpu time      0.3672: real time      0.3696
  RMM-DIIS:  cpu time      1.4529: real time      1.4640
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0565: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0887: real time      2.1057

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.5515029E-03  (-0.5503455E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0798611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260  0.6260

  free energy =  -0.180101360232E+04  energy without entropy=  -0.180101089386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3467: real time      0.3488
  RMM-DIIS:  cpu time      1.0288: real time      1.0378
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5854: real time      1.5979

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4277428E-04  (-0.4966791E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0798611 magnetization 

  free energy =  -0.180101364509E+04  energy without entropy=  -0.180101087728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1006: real time      0.1010
    FORLOC:  cpu time      0.0399: real time      0.0401
    FORNL :  cpu time      0.6770: real time      0.6838
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.01364509 eV

  energy  without entropy=    -1801.01087728  energy(sigma->0) =    -1801.01226119
 
 d Force =-0.3395604E-01[-0.843E-01, 0.164E-01]  d Energy =-0.3367782E-01-0.278E-03
 d Force = 0.3272856E+00[ 0.965E-01, 0.558E+00]  d Ewald  = 0.3273507E+00-0.652E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.299744    1.009988
  FORCE total and by dimension   17.493505    2.050637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.013645  see above
  kinetic energy EKIN   =        11.697162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.316483 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.3731: real time      0.3893
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135942.17 KBytes
  max/ min on nodes  :       7015.91       4338.15

    ORTHCH:  cpu time      0.3328: real time      0.3349
     LOOP+:  cpu time     11.2483: real time     11.3517


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8841: real time      3.9092
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0123: real time      4.0382

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3681596E-01  (-0.3806905E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0799053 magnetization 

  free energy =  -0.180097678636E+04  energy without entropy=  -0.180097448243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3523: real time      0.3546
  RMM-DIIS:  cpu time      1.1955: real time      1.2056
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8183: real time      1.8322

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1901018E-02  (-0.1971874E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0797611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134

  free energy =  -0.180097868738E+04  energy without entropy=  -0.180097651812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.4694: real time      1.4802
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0886: real time      2.1030

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4990816E-03  (-0.4935519E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0800208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853  0.5853

  free energy =  -0.180097918646E+04  energy without entropy=  -0.180097692440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.0094: real time      1.0169
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5700: real time      1.5810

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.4533333E-04  (-0.5459676E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0800208 magnetization 

  free energy =  -0.180097923179E+04  energy without entropy=  -0.180097697615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0570: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6695: real time      0.6837
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.97923179 eV

  energy  without entropy=    -1800.97697615  energy(sigma->0) =    -1800.97810397
 
 d Force =-0.3473104E-01[-0.849E-01, 0.154E-01]  d Energy =-0.3441330E-01-0.318E-03
 d Force = 0.2600789E+00[ 0.315E-01, 0.489E+00]  d Ewald  = 0.2601541E+00-0.752E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.430491    1.015749
  FORCE total and by dimension   17.593280    2.105321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.979232  see above
  kinetic energy EKIN   =        11.662505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.316727 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.3435: real time      0.3579
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.52 KBytes
  max/ min on nodes  :       7014.78       4337.39

    ORTHCH:  cpu time      0.3410: real time      0.3429
     LOOP+:  cpu time     11.1951: real time     11.3120


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8778: real time      3.9028
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0132: real time      4.0391

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3653647E-01  (-0.3904330E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0798094 magnetization 

  free energy =  -0.180094264998E+04  energy without entropy=  -0.180094085762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3457: real time      0.3479
  RMM-DIIS:  cpu time      1.1986: real time      1.2097
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8153: real time      1.8301

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1839634E-02  (-0.1894587E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0801171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5677
  0.5677

  free energy =  -0.180094448962E+04  energy without entropy=  -0.180094275756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3507
  RMM-DIIS:  cpu time      1.4210: real time      1.4320
    ORTHCH:  cpu time      0.1367: real time      0.1373
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0382: real time      2.0529

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4436702E-03  (-0.4350364E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0803931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595  0.6595

  free energy =  -0.180094493329E+04  energy without entropy=  -0.180094320699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3483: real time      0.3505
  RMM-DIIS:  cpu time      1.0125: real time      1.0200
    ORTHCH:  cpu time      0.1380: real time      0.1386
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5722: real time      1.5831

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.4009030E-04  (-0.5412193E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0803931 magnetization 

  free energy =  -0.180094497338E+04  energy without entropy=  -0.180094324329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6777: real time      0.6819
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0012: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.94497338 eV

  energy  without entropy=    -1800.94324329  energy(sigma->0) =    -1800.94410834
 
 d Force =-0.3459693E-01[-0.847E-01, 0.155E-01]  d Energy =-0.3425841E-01-0.339E-03
 d Force = 0.1999763E+00[-0.272E-01, 0.427E+00]  d Ewald  = 0.2000621E+00-0.857E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.539370    1.019851
  FORCE total and by dimension   17.664339    2.189460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.944973  see above
  kinetic energy EKIN   =        11.627938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.317035 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.3300: real time      0.3857
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135921.37 KBytes
  max/ min on nodes  :       7014.88       4337.41

    ORTHCH:  cpu time      0.3387: real time      0.3407
     LOOP+:  cpu time     11.1385: real time     11.2732


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      3.7586: real time      3.7832
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0550: real time      0.0552
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8859: real time      3.9114

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3667586E-01  (-0.3454211E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0800156 magnetization 

  free energy =  -0.180090825742E+04  energy without entropy=  -0.180090706399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3466: real time      0.3489
  RMM-DIIS:  cpu time      1.2355: real time      1.2474
    ORTHCH:  cpu time      0.1378: real time      0.1385
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8527: real time      1.8685

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2080345E-02  (-0.2169658E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0799645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5490
  0.5490

  free energy =  -0.180091033777E+04  energy without entropy=  -0.180090921441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.5335: real time      1.5443
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1526: real time      2.1671

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5819937E-03  (-0.5778903E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0801315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188  0.7188

  free energy =  -0.180091091976E+04  energy without entropy=  -0.180090977114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0962
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.0493: real time      1.0568
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6550

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3474769E-04  (-0.6127260E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0801315 magnetization 

  free energy =  -0.180091095451E+04  energy without entropy=  -0.180090979145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0578
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6824: real time      0.6866
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.91095451 eV

  energy  without entropy=    -1800.90979145  energy(sigma->0) =    -1800.91037298
 
 d Force =-0.3430327E-01[-0.845E-01, 0.159E-01]  d Energy =-0.3401887E-01-0.284E-03
 d Force = 0.1452200E+00[-0.813E-01, 0.372E+00]  d Ewald  = 0.1453142E+00-0.942E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.626128    1.022398
  FORCE total and by dimension   17.708461    2.286148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.910955  see above
  kinetic energy EKIN   =        11.593623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.317331 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.3434: real time      0.3571
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135937.20 KBytes
  max/ min on nodes  :       7012.22       4338.63

    ORTHCH:  cpu time      0.3356: real time      0.3377
     LOOP+:  cpu time     11.2337: real time     11.3651


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8968: real time      3.9230
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0247: real time      4.0519

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3703005E-01  (-0.3765871E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0791398 magnetization 

  free energy =  -0.180087388971E+04  energy without entropy=  -0.180087320319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3518: real time      0.3539
  RMM-DIIS:  cpu time      1.2025: real time      1.2123
    ORTHCH:  cpu time      0.1361: real time      0.1368
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8234: real time      1.8368

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.2171536E-02  (-0.2235932E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0799713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4952
  0.4952

  free energy =  -0.180087606125E+04  energy without entropy=  -0.180087536324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3491: real time      0.3514
  RMM-DIIS:  cpu time      1.4619: real time      1.4829
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0824: real time      2.1072

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.6273474E-03  (-0.6220514E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0804867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739  0.6739

  free energy =  -0.180087668859E+04  energy without entropy=  -0.180087599458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3532: real time      0.3557
  RMM-DIIS:  cpu time      1.0482: real time      1.0570
    ORTHCH:  cpu time      0.1350: real time      0.1357
       DOS:  cpu time      0.0049: real time      0.0049
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6250

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.4081643E-04  (-0.6155031E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0804867 magnetization 

  free energy =  -0.180087672941E+04  energy without entropy=  -0.180087603674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0736: real time      0.0739
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6781: real time      0.6823
    FORCOR:  cpu time      0.1023: real time      0.1026
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87672941 eV

  energy  without entropy=    -1800.87603674  energy(sigma->0) =    -1800.87638308
 
 d Force =-0.3460914E-01[-0.852E-01, 0.160E-01]  d Energy =-0.3422510E-01-0.384E-03
 d Force = 0.9403907E-01[-0.133E+00, 0.321E+00]  d Ewald  = 0.9413115E-01-0.921E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.685601    1.023836
  FORCE total and by dimension   17.733358    2.360098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.876729  see above
  kinetic energy EKIN   =        11.558976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.317754 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3429: real time      0.3591
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135936.19 KBytes
  max/ min on nodes  :       7014.52       4336.29

    ORTHCH:  cpu time      0.3369: real time      0.3390
     LOOP+:  cpu time     11.2708: real time     11.3780


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.8726: real time      3.8989
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      4.0029: real time      4.0301

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3800712E-01  (-0.4341307E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0802610 magnetization 

  free energy =  -0.180083868147E+04  energy without entropy=  -0.180083831728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.1992: real time      1.2101
    ORTHCH:  cpu time      0.1371: real time      0.1378
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8208: real time      1.8355

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943451E-02  (-0.2026065E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0801764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  0.5910

  free energy =  -0.180084062492E+04  energy without entropy=  -0.180084029297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3496: real time      0.3518
  RMM-DIIS:  cpu time      1.4345: real time      1.4453
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0537: real time      2.0682

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5007760E-03  (-0.4942224E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0801888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  0.7281  0.7281

  free energy =  -0.180084112570E+04  energy without entropy=  -0.180084079002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0995
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3451: real time      0.3472
  RMM-DIIS:  cpu time      1.0206: real time      1.0279
    ORTHCH:  cpu time      0.1352: real time      0.1360
       DOS:  cpu time      0.0060: real time      0.0061
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.6281

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3787223E-04  (-0.6040880E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0801888 magnetization 

  free energy =  -0.180084116357E+04  energy without entropy=  -0.180084081650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6813: real time      0.6856
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.84116357 eV

  energy  without entropy=    -1800.84081650  energy(sigma->0) =    -1800.84099004
 
 d Force =-0.3597037E-01[-0.869E-01, 0.150E-01]  d Energy =-0.3556584E-01-0.405E-03
 d Force = 0.4513298E-01[-0.182E+00, 0.272E+00]  d Ewald  = 0.4522528E-01-0.923E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.723642    1.024223
  FORCE total and by dimension   17.740071    2.418501
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.841164  see above
  kinetic energy EKIN   =        11.522948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.318216 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3433: real time      0.3577
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.32 KBytes
  max/ min on nodes  :       7015.72       4337.16

    ORTHCH:  cpu time      0.3400: real time      0.3419
     LOOP+:  cpu time     11.1903: real time     11.3050


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.0018: real time      4.0285
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1325: real time      4.1600

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4068017E-01  (-0.3720524E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0793639 magnetization 

  free energy =  -0.180080044553E+04  energy without entropy=  -0.180080029859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0624
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.3470: real time      0.3496
  RMM-DIIS:  cpu time      1.2822: real time      1.2923
    ORTHCH:  cpu time      0.1414: real time      0.1421
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9015: real time      1.9180

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1811037E-02  (-0.1890626E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0800238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6919
  0.6919

  free energy =  -0.180080225657E+04  energy without entropy=  -0.180080210696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3486: real time      0.3511
  RMM-DIIS:  cpu time      1.4197: real time      1.4330
    ORTHCH:  cpu time      0.1374: real time      0.1383
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0377: real time      2.0552

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4534795E-03  (-0.4441399E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0804931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850  0.6850

  free energy =  -0.180080271005E+04  energy without entropy=  -0.180080256020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3480: real time      0.3506
  RMM-DIIS:  cpu time      0.9946: real time      1.0032
    ORTHCH:  cpu time      0.1400: real time      0.1417
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5544: real time      1.5679

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4229148E-04  (-0.5355462E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0804931 magnetization 

  free energy =  -0.180080275234E+04  energy without entropy=  -0.180080260243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7241: real time      0.7292
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80275234 eV

  energy  without entropy=    -1800.80260243  energy(sigma->0) =    -1800.80267739
 
 d Force =-0.3872480E-01[-0.902E-01, 0.128E-01]  d Energy =-0.3841123E-01-0.314E-03
 d Force =-0.1638484E-02[-0.230E+00, 0.226E+00]  d Ewald  =-0.1553760E-02-0.847E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.735966    1.023915
  FORCE total and by dimension   17.734723    2.454804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.802752  see above
  kinetic energy EKIN   =        11.484166
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.318587 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3265: real time      0.4019
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.12 KBytes
  max/ min on nodes  :       7014.55       4335.91

    ORTHCH:  cpu time      0.3397: real time      0.3417
     LOOP+:  cpu time     11.3672: real time     11.5314


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.7637: real time      3.7884
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.8938: real time      3.9193

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4522604E-01  (-0.2800060E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0800552 magnetization 

  free energy =  -0.180075748401E+04  energy without entropy=  -0.180075742861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3481: real time      0.3504
  RMM-DIIS:  cpu time      1.2971: real time      1.3070
    ORTHCH:  cpu time      0.1393: real time      0.1399
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9140: real time      1.9278

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1988423E-02  (-0.2052410E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0802342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327

  free energy =  -0.180075947244E+04  energy without entropy=  -0.180075941627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3511: real time      0.3535
  RMM-DIIS:  cpu time      1.4318: real time      1.4428
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0542: real time      2.0690

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5685701E-03  (-0.5630624E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0803513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417  0.6417

  free energy =  -0.180076004101E+04  energy without entropy=  -0.180075998350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3457: real time      0.3480
  RMM-DIIS:  cpu time      1.0207: real time      1.0344
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5766: real time      1.5938

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4978142E-04  (-0.5798106E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0803513 magnetization 

  free energy =  -0.180076009079E+04  energy without entropy=  -0.180076003264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6818: real time      0.6858
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76009079 eV

  energy  without entropy=    -1800.76003264  energy(sigma->0) =    -1800.76006171
 
 d Force =-0.4299167E-01[-0.950E-01, 0.902E-02]  d Energy =-0.4266155E-01-0.330E-03
 d Force =-0.4562199E-01[-0.274E+00, 0.183E+00]  d Ewald  =-0.4555321E-01-0.688E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     2.729163    1.023659
  FORCE total and by dimension   17.730300    2.476723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.760091  see above
  kinetic energy EKIN   =        11.441137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.318954 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.3389: real time      0.3699
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.76 KBytes
  max/ min on nodes  :       7015.64       4335.88

    ORTHCH:  cpu time      0.3396: real time      0.3416
     LOOP+:  cpu time     11.1496: real time     11.3139


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.7802: real time      3.8066
       DOS:  cpu time      0.0050: real time      0.0050
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.9138: real time      3.9412

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5028787E-01  (-0.3416269E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0802135 magnetization 

  free energy =  -0.180070975314E+04  energy without entropy=  -0.180070973205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.2037: real time      1.2123
    ORTHCH:  cpu time      0.1385: real time      0.1393
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8220: real time      1.8355

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901301E-02  (-0.1960227E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0805700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  0.6895

  free energy =  -0.180071165444E+04  energy without entropy=  -0.180071163260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3430: real time      0.3452
  RMM-DIIS:  cpu time      1.4410: real time      1.4514
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0524: real time      2.0665

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5205469E-03  (-0.5152793E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0807634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476  0.6476

  free energy =  -0.180071217498E+04  energy without entropy=  -0.180071215294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.4230: real time      0.4266
  RMM-DIIS:  cpu time      1.0031: real time      1.0104
    ORTHCH:  cpu time      0.1383: real time      0.1390
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6376: real time      1.6497

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.4546830E-04  (-0.5603173E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0807634 magnetization 

  free energy =  -0.180071222045E+04  energy without entropy=  -0.180071219838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7098: real time      0.7139
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.71222045 eV

  energy  without entropy=    -1800.71219838  energy(sigma->0) =    -1800.71220941
 
 d Force =-0.4824335E-01[-0.100E+00, 0.395E-02]  d Energy =-0.4787034E-01-0.373E-03
 d Force =-0.8497516E-01[-0.314E+00, 0.144E+00]  d Ewald  =-0.8493382E-01-0.413E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.702228    1.023910
  FORCE total and by dimension   17.734636    2.482244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.712220  see above
  kinetic energy EKIN   =        11.392893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.319327 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.3404: real time      0.3592
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.42 KBytes
  max/ min on nodes  :       7015.55       4337.37

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1649: real time     11.2628


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8907: real time      3.9164
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0192: real time      4.0457

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5565518E-01  (-0.3261371E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0808798 magnetization 

  free energy =  -0.180065651980E+04  energy without entropy=  -0.180065651151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3507: real time      0.3531
  RMM-DIIS:  cpu time      1.2017: real time      1.2101
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8412: real time      1.8535

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1708623E-02  (-0.1764173E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0807355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5713
  0.5713

  free energy =  -0.180065822842E+04  energy without entropy=  -0.180065822030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4249: real time      0.4273
  RMM-DIIS:  cpu time      1.4348: real time      1.4452
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1299: real time      2.1442

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4382101E-03  (-0.4340617E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0807240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441  0.6441

  free energy =  -0.180065866663E+04  energy without entropy=  -0.180065865839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3495: real time      0.3518
  RMM-DIIS:  cpu time      0.9849: real time      0.9988
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5456: real time      1.5630

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3656492E-04  (-0.5131963E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0807240 magnetization 

  free energy =  -0.180065870320E+04  energy without entropy=  -0.180065869480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7254: real time      0.7305
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.65870320 eV

  energy  without entropy=    -1800.65869480  energy(sigma->0) =    -1800.65869900
 
 d Force =-0.5386460E-01[-0.106E+00,-0.149E-02]  d Energy =-0.5351725E-01-0.347E-03
 d Force =-0.1173326E+00[-0.346E+00, 0.112E+00]  d Ewald  =-0.1173113E+00-0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.659717    1.024797
  FORCE total and by dimension   17.750012    2.476089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.658703  see above
  kinetic energy EKIN   =        11.339067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.319636 eV

  maximum distance moved by ions :      0.88E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.379
 mean temperature <T/S>/<1/S>  :   298.379

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.3428: real time      0.3963
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135961.68 KBytes
  max/ min on nodes  :       7014.05       4335.62

    ORTHCH:  cpu time      0.3398: real time      0.3418
     LOOP+:  cpu time     11.2964: real time     11.4339


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      4.0004: real time      4.0277
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.1314: real time      4.1596

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6066318E-01  (-0.2791678E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0804371 magnetization 

  free energy =  -0.180059800345E+04  energy without entropy=  -0.180059800010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3526: real time      0.3549
  RMM-DIIS:  cpu time      1.1947: real time      1.2032
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8299

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1584232E-02  (-0.1640383E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0808681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4477
  0.4477

  free energy =  -0.180059958769E+04  energy without entropy=  -0.180059958427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3496: real time      0.3519
  RMM-DIIS:  cpu time      1.4293: real time      1.4406
    ORTHCH:  cpu time      0.1381: real time      0.1387
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0495: real time      2.0647

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4116790E-03  (-0.4103754E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0812455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640  0.6640

  free energy =  -0.180059999936E+04  energy without entropy=  -0.180059999593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3471: real time      0.3494
  RMM-DIIS:  cpu time      0.9944: real time      1.0016
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.5520: real time      1.5626

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2543487E-04  (-0.4738623E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0812455 magnetization 

  free energy =  -0.180060002480E+04  energy without entropy=  -0.180060002137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6772: real time      0.6815
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.60002480 eV

  energy  without entropy=    -1800.60002137  energy(sigma->0) =    -1800.60002308
 
 d Force =-0.5904240E-01[-0.111E+00,-0.698E-02]  d Energy =-0.5867840E-01-0.364E-03
 d Force =-0.1398543E+00[-0.368E+00, 0.886E-01]  d Ewald  =-0.1398494E+00-0.489E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0886


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.605211    1.026562
  FORCE total and by dimension   17.780578    2.455915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.600025  see above
  kinetic energy EKIN   =        11.280106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.319919 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3301: real time      0.3835
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135954.12 KBytes
  max/ min on nodes  :       7014.84       4334.73

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.2465: real time     11.3889


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.8347: real time      3.8601
       DOS:  cpu time      0.0045: real time      0.0046
    CHARGE:  cpu time      0.0891: real time      0.0894
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9986: real time      4.0249

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6470972E-01  (-0.2966991E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0817995 magnetization 

  free energy =  -0.180053528964E+04  energy without entropy=  -0.180053528812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0813
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3660: real time      0.3683
  RMM-DIIS:  cpu time      1.2281: real time      1.2379
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8860: real time      1.8996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1673097E-02  (-0.1747947E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0816039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4144
  0.4144

  free energy =  -0.180053696274E+04  energy without entropy=  -0.180053696125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4078: real time      0.4103
  RMM-DIIS:  cpu time      1.4602: real time      1.4705
    ORTHCH:  cpu time      0.1405: real time      0.1411
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1387: real time      2.1530

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4519099E-03  (-0.4528598E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0814595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  0.7526  0.7526

  free energy =  -0.180053741465E+04  energy without entropy=  -0.180053741314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0805
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3458: real time      0.3482
  RMM-DIIS:  cpu time      1.0170: real time      1.0245
    ORTHCH:  cpu time      0.1396: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.6051

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2578907E-04  (-0.5617233E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0814595 magnetization 

  free energy =  -0.180053744044E+04  energy without entropy=  -0.180053743888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6793: real time      0.6836
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0510: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53744044 eV

  energy  without entropy=    -1800.53743888  energy(sigma->0) =    -1800.53743966
 
 d Force =-0.6289891E-01[-0.115E+00,-0.112E-01]  d Energy =-0.6258436E-01-0.315E-03
 d Force =-0.1499588E+00[-0.377E+00, 0.773E-01]  d Ewald  =-0.1499754E+00 0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.884350    1.028927
  FORCE total and by dimension   17.821544    2.648578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.537440  see above
  kinetic energy EKIN   =        11.217321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320119 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3445: real time      0.3581
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135950.71 KBytes
  max/ min on nodes  :       7016.98       4334.48

    ORTHCH:  cpu time      0.3371: real time      0.3392
     LOOP+:  cpu time     11.3115: real time     11.4371


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.8362: real time      3.8617
       DOS:  cpu time      0.0034: real time      0.0035
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9675: real time      3.9939

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6658396E-01  (-0.2873633E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0816756 magnetization 

  free energy =  -0.180047083069E+04  energy without entropy=  -0.180047082988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.1963: real time      1.2060
    ORTHCH:  cpu time      0.1392: real time      0.1398
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8122: real time      1.8256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637712E-02  (-0.1692261E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0818359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4414
  0.4414

  free energy =  -0.180047246840E+04  energy without entropy=  -0.180047246758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.4385: real time      1.4487
    ORTHCH:  cpu time      0.1402: real time      0.1408
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0588: real time      2.0728

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4360971E-03  (-0.4322187E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0819882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.7144  0.7144

  free energy =  -0.180047290450E+04  energy without entropy=  -0.180047290367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.6341: real time      0.6499
  RMM-DIIS:  cpu time      1.0137: real time      1.0211
    ORTHCH:  cpu time      0.1364: real time      0.1371
       DOS:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.8577: real time      1.8823

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3175854E-04  (-0.5230303E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0819882 magnetization 

  free energy =  -0.180047293626E+04  energy without entropy=  -0.180047293543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6839
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47293626 eV

  energy  without entropy=    -1800.47293543  energy(sigma->0) =    -1800.47293584
 
 d Force =-0.6484863E-01[-0.116E+00,-0.138E-01]  d Energy =-0.6450418E-01-0.344E-03
 d Force =-0.1454696E+00[-0.371E+00, 0.801E-01]  d Ewald  =-0.1454984E+00 0.288E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.126648    1.031832
  FORCE total and by dimension   17.871849    2.874540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.472936  see above
  kinetic energy EKIN   =        11.152606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320330 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3290: real time      0.4052
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135945.98 KBytes
  max/ min on nodes  :       7017.68       4333.06

    ORTHCH:  cpu time      0.3370: real time      0.3389
     LOOP+:  cpu time     11.3926: real time     11.5612


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.7641: real time      3.7893
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.8932: real time      3.9194

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6610116E-01  (-0.2509401E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0824967 magnetization 

  free energy =  -0.180040680334E+04  energy without entropy=  -0.180040680281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3457: real time      0.3479
  RMM-DIIS:  cpu time      1.2025: real time      1.2124
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1503888E-02  (-0.1548469E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0823662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.180040830723E+04  energy without entropy=  -0.180040830670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      1.4406: real time      1.4510
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0587: real time      2.0728

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4047046E-03  (-0.3991427E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0822961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170  0.7170

  free energy =  -0.180040871193E+04  energy without entropy=  -0.180040871140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0818
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3658: real time      0.3680
  RMM-DIIS:  cpu time      0.9791: real time      0.9865
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5589: real time      1.5884

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.3528350E-04  (-0.4532559E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0822961 magnetization 

  free energy =  -0.180040874721E+04  energy without entropy=  -0.180040874668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0566
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6835
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40874721 eV

  energy  without entropy=    -1800.40874668  energy(sigma->0) =    -1800.40874695
 
 d Force =-0.6450012E-01[-0.115E+00,-0.140E-01]  d Energy =-0.6418904E-01-0.311E-03
 d Force =-0.1254915E+00[-0.349E+00, 0.983E-01]  d Ewald  =-0.1255221E+00 0.306E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.312829    1.034639
  FORCE total and by dimension   17.920474    3.045657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.408747  see above
  kinetic energy EKIN   =        11.088238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320510 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3461: real time      0.3595
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135957.95 KBytes
  max/ min on nodes  :       7019.57       4331.87

    ORTHCH:  cpu time      0.3750: real time      0.3773
     LOOP+:  cpu time     11.0840: real time     11.2161


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.8728: real time      3.8984
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0050: real time      4.0316

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6319992E-01  (-0.2405314E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0830347 magnetization 

  free energy =  -0.180034551201E+04  energy without entropy=  -0.180034551157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6995: real time      0.7021
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3794: real time      0.3818
  RMM-DIIS:  cpu time      1.1978: real time      1.2069
    ORTHCH:  cpu time      0.1405: real time      0.1412
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4863: real time      2.5016

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361731E-02  (-0.1452934E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0829577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9502
  0.9502

  free energy =  -0.180034687374E+04  energy without entropy=  -0.180034687331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3510: real time      0.3532
  RMM-DIIS:  cpu time      1.4255: real time      1.4363
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0463: real time      2.0608

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3661383E-03  (-0.3555177E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0830066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8584
  0.8584  0.8584

  free energy =  -0.180034723988E+04  energy without entropy=  -0.180034723944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3734: real time      0.3756
  RMM-DIIS:  cpu time      0.9914: real time      1.0001
    ORTHCH:  cpu time      0.1413: real time      0.1421
       DOS:  cpu time      0.0005: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time      1.5969: real time      1.8336

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.3616682E-04  (-0.4170031E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0830066 magnetization 

  free energy =  -0.180034727604E+04  energy without entropy=  -0.180034727561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0545
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6682: real time      0.6726
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34727604 eV

  energy  without entropy=    -1800.34727561  energy(sigma->0) =    -1800.34727583
 
 d Force =-0.6165980E-01[-0.111E+00,-0.120E-01]  d Energy =-0.6147117E-01-0.189E-03
 d Force =-0.9009847E-01[-0.312E+00, 0.132E+00]  d Ewald  =-0.9012046E-01 0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.436589    1.037034
  FORCE total and by dimension   17.961964    3.156414
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.347276  see above
  kinetic energy EKIN   =        11.026693
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320583 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3265: real time      1.1213
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135946.48 KBytes
  max/ min on nodes  :       7019.84       4329.95

    ORTHCH:  cpu time      0.3788: real time      0.3810
     LOOP+:  cpu time     11.8581: real time     12.9593


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.9691: real time      3.9962
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0974: real time      4.1256

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5812641E-01  (-0.2342103E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0840969 magnetization 

  free energy =  -0.180028911347E+04  energy without entropy=  -0.180028911304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3457: real time      0.3481
  RMM-DIIS:  cpu time      1.1977: real time      1.2062
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8259

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1376852E-02  (-0.1422977E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0835962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  0.7409

  free energy =  -0.180029049032E+04  energy without entropy=  -0.180029048989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4249: real time      1.4354
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0415: real time      2.0557

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3368116E-03  (-0.3327540E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0834263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  0.5682  0.5682

  free energy =  -0.180029082713E+04  energy without entropy=  -0.180029082670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3436: real time      0.3469
  RMM-DIIS:  cpu time      0.9688: real time      0.9760
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5236: real time      1.5354

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.3639793E-04  (-0.3981798E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0834263 magnetization 

  free energy =  -0.180029086353E+04  energy without entropy=  -0.180029086310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6814: real time      0.6856
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0509: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29086353 eV

  energy  without entropy=    -1800.29086310  energy(sigma->0) =    -1800.29086331
 
 d Force =-0.5666931E-01[-0.106E+00,-0.742E-02]  d Energy =-0.5641251E-01-0.257E-03
 d Force =-0.4055877E-01[-0.261E+00, 0.180E+00]  d Ewald  =-0.4057345E-01 0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.491022    1.038981
  FORCE total and by dimension   17.995675    3.200068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.290864  see above
  kinetic energy EKIN   =        10.970115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320748 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3263: real time      0.3888
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135942.39 KBytes
  max/ min on nodes  :       7021.41       4331.48

    ORTHCH:  cpu time      0.3405: real time      0.3426
     LOOP+:  cpu time     11.1772: real time     11.3189


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8076: real time      3.8351
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9350: real time      3.9634

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5168878E-01  (-0.2759015E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0838987 magnetization 

  free energy =  -0.180023913835E+04  energy without entropy=  -0.180023913781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.2236: real time      1.2332
    ORTHCH:  cpu time      0.1418: real time      0.1425
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0566: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8428: real time      1.8581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1402433E-02  (-0.1427458E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0840500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4218
  0.4218

  free energy =  -0.180024054079E+04  energy without entropy=  -0.180024054024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1111: real time      0.1118
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.4120: real time      0.4145
  RMM-DIIS:  cpu time      1.4655: real time      1.4766
    ORTHCH:  cpu time      0.1411: real time      0.1418
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2001: real time      2.2156

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3587682E-03  (-0.3512050E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0841688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4886
  0.4886  0.4886

  free energy =  -0.180024089955E+04  energy without entropy=  -0.180024089901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0108
    EDDIAG:  cpu time      0.3512: real time      0.3538
  RMM-DIIS:  cpu time      0.9776: real time      0.9851
    ORTHCH:  cpu time      0.1441: real time      0.1448
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.5455: real time      1.5571

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.3455408E-04  (-0.3873751E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0841688 magnetization 

  free energy =  -0.180024093411E+04  energy without entropy=  -0.180024093356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0556
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6839
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24093411 eV

  energy  without entropy=    -1800.24093356  energy(sigma->0) =    -1800.24093384
 
 d Force =-0.5022144E-01[-0.991E-01,-0.132E-02]  d Energy =-0.4992942E-01-0.292E-03
 d Force = 0.2127914E-01[-0.198E+00, 0.241E+00]  d Ewald  = 0.2127609E-01 0.305E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0822


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.471276    1.040203
  FORCE total and by dimension   18.016843    3.172296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.240934  see above
  kinetic energy EKIN   =        10.919948
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.320986 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3425: real time      0.3585
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135949.41 KBytes
  max/ min on nodes  :       7020.55       4330.16

    ORTHCH:  cpu time      0.3318: real time      0.3338
     LOOP+:  cpu time     11.2293: real time     11.3586


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8789: real time      3.9069
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0102: real time      4.0391

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4458446E-01  (-0.3093038E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0847700 magnetization 

  free energy =  -0.180019631510E+04  energy without entropy=  -0.180019631428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      1.1998: real time      1.2116
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8192: real time      1.8347

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1693582E-02  (-0.1757989E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0845071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4947
  0.4947

  free energy =  -0.180019800868E+04  energy without entropy=  -0.180019800788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.4380: real time      1.4494
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0606: real time      2.0759

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4827165E-03  (-0.4772854E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0844293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  0.8410  0.8410

  free energy =  -0.180019849140E+04  energy without entropy=  -0.180019849059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3508: real time      0.3531
  RMM-DIIS:  cpu time      1.0032: real time      1.0110
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.5667: real time      1.5780

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3189220E-04  (-0.5221360E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0844293 magnetization 

  free energy =  -0.180019852329E+04  energy without entropy=  -0.180019852248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0571
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7241: real time      0.7374
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19852329 eV

  energy  without entropy=    -1800.19852248  energy(sigma->0) =    -1800.19852288
 
 d Force =-0.4276445E-01[-0.914E-01, 0.591E-02]  d Energy =-0.4241082E-01-0.354E-03
 d Force = 0.9296400E-01[-0.126E+00, 0.312E+00]  d Ewald  = 0.9297326E-01-0.927E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.378143    1.040676
  FORCE total and by dimension   18.025039    3.074283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.198523  see above
  kinetic energy EKIN   =        10.877200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.321323 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3322: real time      0.3832
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135964.34 KBytes
  max/ min on nodes  :       7020.68       4331.92

    ORTHCH:  cpu time      0.3394: real time      0.3413
     LOOP+:  cpu time     11.2068: real time     11.3502


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.7884: real time      3.8142
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9177: real time      3.9444

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3649356E-01  (-0.3256082E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0849002 magnetization 

  free energy =  -0.180016199784E+04  energy without entropy=  -0.180016199644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3438: real time      0.3465
  RMM-DIIS:  cpu time      1.2003: real time      1.2095
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8143: real time      1.8277

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1560237E-02  (-0.1663058E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0851170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6926
  0.6926

  free energy =  -0.180016355808E+04  energy without entropy=  -0.180016355670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3490: real time      0.3512
  RMM-DIIS:  cpu time      1.4361: real time      1.4470
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0559: real time      2.0705

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4234584E-03  (-0.4174618E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0853078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9072
  0.9072  0.9072

  free energy =  -0.180016398153E+04  energy without entropy=  -0.180016398016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3504: real time      0.3526
  RMM-DIIS:  cpu time      0.9971: real time      1.0045
    ORTHCH:  cpu time      0.1403: real time      0.1409
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5610: real time      1.5718

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3229585E-04  (-0.5078524E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0853078 magnetization 

  free energy =  -0.180016401383E+04  energy without entropy=  -0.180016401244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6843: real time      0.6885
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16401383 eV

  energy  without entropy=    -1800.16401244  energy(sigma->0) =    -1800.16401314
 
 d Force =-0.3472299E-01[-0.832E-01, 0.137E-01]  d Energy =-0.3450946E-01-0.214E-03
 d Force = 0.1718390E+00[-0.466E-01, 0.390E+00]  d Ewald  = 0.1718615E+00-0.224E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.215643    1.040624
  FORCE total and by dimension   18.024139    2.910051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.164014  see above
  kinetic energy EKIN   =        10.842463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.321551 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3289: real time      0.3930
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135975.95 KBytes
  max/ min on nodes  :       7020.89       4332.90

    ORTHCH:  cpu time      0.3388: real time      0.3408
     LOOP+:  cpu time     11.0507: real time     11.2131


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.8567: real time      3.8826
       DOS:  cpu time      0.0158: real time      0.0158
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0009: real time      4.0276

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2815622E-01  (-0.2418989E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0860285 magnetization 

  free energy =  -0.180013582531E+04  energy without entropy=  -0.180013582268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3811: real time      0.3834
  RMM-DIIS:  cpu time      1.2184: real time      1.2296
    ORTHCH:  cpu time      0.1397: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8695: real time      1.8845

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1385048E-02  (-0.1429525E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0857225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  0.7848

  free energy =  -0.180013721036E+04  energy without entropy=  -0.180013720774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.4277: real time      1.4380
    ORTHCH:  cpu time      0.1338: real time      0.1345
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0430: real time      2.0581

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3420534E-03  (-0.3347281E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0855932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208  0.7208

  free energy =  -0.180013755241E+04  energy without entropy=  -0.180013754979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3493: real time      0.3521
  RMM-DIIS:  cpu time      0.9788: real time      0.9864
    ORTHCH:  cpu time      0.1390: real time      0.1396
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5394: real time      1.5511

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.3802725E-04  (-0.4263519E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0855932 magnetization 

  free energy =  -0.180013759044E+04  energy without entropy=  -0.180013758782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6794: real time      0.6836
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13759044 eV

  energy  without entropy=    -1800.13758782  energy(sigma->0) =    -1800.13758913
 
 d Force =-0.2667866E-01[-0.752E-01, 0.219E-01]  d Energy =-0.2642339E-01-0.255E-03
 d Force = 0.2555603E+00[ 0.373E-01, 0.474E+00]  d Ewald  = 0.2555920E+00-0.317E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.992272    1.040281
  FORCE total and by dimension   18.018200    2.688396
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.137590  see above
  kinetic energy EKIN   =        10.815753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.321838 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   285.106
 mean temperature <T/S>/<1/S>  :   285.106

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.3754: real time      0.3956
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135970.57 KBytes
  max/ min on nodes  :       7019.62       4332.55

    ORTHCH:  cpu time      0.3536: real time      0.3555
     LOOP+:  cpu time     11.2138: real time     11.3288


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.7803: real time      3.8079
       DOS:  cpu time      0.0044: real time      0.0044
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.9135: real time      3.9421

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2049780E-01  (-0.1723420E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0858251 magnetization 

  free energy =  -0.180011705462E+04  energy without entropy=  -0.180011704935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0847
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.1959: real time      1.2050
    ORTHCH:  cpu time      0.1395: real time      0.1402
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8400: real time      1.8529

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1273886E-02  (-0.1314850E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0861754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  0.7809

  free energy =  -0.180011832850E+04  energy without entropy=  -0.180011832315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1048
    SETDIJ:  cpu time      0.0189: real time      0.0190
    EDDIAG:  cpu time      0.4308: real time      0.4335
  RMM-DIIS:  cpu time      1.4354: real time      1.4457
    ORTHCH:  cpu time      0.1397: real time      0.1405
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1883: real time      2.2033

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3633834E-03  (-0.3569396E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0864115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057  0.6057

  free energy =  -0.180011869189E+04  energy without entropy=  -0.180011868654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3491: real time      0.3513
  RMM-DIIS:  cpu time      0.9444: real time      0.9514
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5043: real time      1.5147

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.3512527E-04  (-0.3745034E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0864115 magnetization 

  free energy =  -0.180011872701E+04  energy without entropy=  -0.180011872168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6786: real time      0.6828
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11872701 eV

  energy  without entropy=    -1800.11872168  energy(sigma->0) =    -1800.11872435
 
 d Force =-0.1913210E-01[-0.678E-01, 0.296E-01]  d Energy =-0.1886343E-01-0.269E-03
 d Force = 0.3423821E+00[ 0.124E+00, 0.561E+00]  d Ewald  = 0.3424104E+00-0.283E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.899352    1.040078
  FORCE total and by dimension   18.014678    2.754434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.118727  see above
  kinetic energy EKIN   =        10.796584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.322143 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3292: real time      0.3923
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135964.99 KBytes
  max/ min on nodes  :       7020.28       4332.64

    ORTHCH:  cpu time      0.3391: real time      0.3410
     LOOP+:  cpu time     11.1466: real time     11.2890


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7549: real time      3.7796
       DOS:  cpu time      0.0061: real time      0.0061
    CHARGE:  cpu time      0.0552: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.8874: real time      3.9131

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1371350E-01  (-0.2326588E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0869650 magnetization 

  free energy =  -0.180010497839E+04  energy without entropy=  -0.180010496710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.1983: real time      1.2071
    ORTHCH:  cpu time      0.1388: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8173: real time      1.8298

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1424816E-02  (-0.1464410E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0866891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5855
  0.5855

  free energy =  -0.180010640321E+04  energy without entropy=  -0.180010639218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3691: real time      0.3714
  RMM-DIIS:  cpu time      1.4316: real time      1.4423
    ORTHCH:  cpu time      0.1395: real time      0.1401
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0694: real time      2.0839

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3787499E-03  (-0.3759674E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0865620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057  0.6057

  free energy =  -0.180010678196E+04  energy without entropy=  -0.180010677096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3482: real time      0.3505
  RMM-DIIS:  cpu time      1.0149: real time      1.0224
    ORTHCH:  cpu time      0.1510: real time      0.1518
       DOS:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.5901: real time      1.6035

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3396854E-04  (-0.4264179E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0865620 magnetization 

  free energy =  -0.180010681592E+04  energy without entropy=  -0.180010680489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0546: real time      0.0549
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.7116: real time      0.7160
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10681592 eV

  energy  without entropy=    -1800.10680489  energy(sigma->0) =    -1800.10681041
 
 d Force =-0.1224841E-01[-0.612E-01, 0.367E-01]  d Energy =-0.1191109E-01-0.337E-03
 d Force = 0.4311288E+00[ 0.213E+00, 0.649E+00]  d Ewald  = 0.4311573E+00-0.285E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.975391    1.040108
  FORCE total and by dimension   18.015195    2.845823
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.106816  see above
  kinetic energy EKIN   =        10.784301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.322514 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3478: real time      0.3627
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135960.72 KBytes
  max/ min on nodes  :       7019.20       4333.60

    ORTHCH:  cpu time      0.4028: real time      0.4051
     LOOP+:  cpu time     11.2097: real time     11.3385


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9282: real time      3.9539
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0570: real time      4.0836

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7226095E-02  (-0.2706145E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0866102 magnetization 

  free energy =  -0.180009955586E+04  energy without entropy=  -0.180009953288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0641
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.3530: real time      0.3553
  RMM-DIIS:  cpu time      1.1944: real time      1.2032
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8203: real time      1.8352

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1329120E-02  (-0.1373306E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0871454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397

  free energy =  -0.180010088498E+04  energy without entropy=  -0.180010086222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3495: real time      0.3517
  RMM-DIIS:  cpu time      1.4785: real time      1.4889
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0983: real time      2.1124

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3288358E-03  (-0.3242080E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0875256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  0.7841  0.7841

  free energy =  -0.180010121382E+04  energy without entropy=  -0.180010119117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      0.9732: real time      0.9803
    ORTHCH:  cpu time      0.1358: real time      0.1364
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.5331: real time      1.5436

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.2783980E-04  (-0.4029107E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0875256 magnetization 

  free energy =  -0.180010124166E+04  energy without entropy=  -0.180010121908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0584
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6776: real time      0.6871
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10124166 eV

  energy  without entropy=    -1800.10121908  energy(sigma->0) =    -1800.10123037
 
 d Force =-0.5896037E-02[-0.548E-01, 0.431E-01]  d Energy =-0.5574268E-02-0.322E-03
 d Force = 0.5211826E+00[ 0.304E+00, 0.739E+00]  d Ewald  = 0.5212075E+00-0.249E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.046538    1.040455
  FORCE total and by dimension   18.021211    2.929825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.101242  see above
  kinetic energy EKIN   =        10.778378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.322864 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3334: real time      0.3751
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.59 KBytes
  max/ min on nodes  :       7017.20       4333.38

    ORTHCH:  cpu time      0.3406: real time      0.3426
     LOOP+:  cpu time     11.2115: real time     11.3391


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      5.8645: real time      5.8983
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.9944: real time      6.0291

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9880032E-03  (-0.2194851E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0879801 magnetization 

  free energy =  -0.180010022581E+04  energy without entropy=  -0.180010018127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3506: real time      0.3529
  RMM-DIIS:  cpu time      1.1969: real time      1.2054
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0571
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.8176: real time      1.8304

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1236011E-02  (-0.1318042E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0876773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384

  free energy =  -0.180010146182E+04  energy without entropy=  -0.180010141814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3480: real time      0.3503
  RMM-DIIS:  cpu time      1.4353: real time      1.4456
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0527: real time      2.0666

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3093490E-03  (-0.3087264E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0876222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8337
  0.8337  0.8337

  free energy =  -0.180010177117E+04  energy without entropy=  -0.180010172724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3507: real time      0.3529
  RMM-DIIS:  cpu time      0.9565: real time      0.9642
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5200: real time      1.5311

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.1820449E-04  (-0.3739699E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0876222 magnetization 

  free energy =  -0.180010178938E+04  energy without entropy=  -0.180010174502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6799: real time      0.6840
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10178938 eV

  energy  without entropy=    -1800.10174502  energy(sigma->0) =    -1800.10176720
 
 d Force = 0.2778982E-03[-0.486E-01, 0.492E-01]  d Energy = 0.5477218E-03-0.270E-03
 d Force = 0.6120632E+00[ 0.395E+00, 0.829E+00]  d Ewald  = 0.6120777E+00-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.109266    1.041172
  FORCE total and by dimension   18.033624    3.003259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.101789  see above
  kinetic energy EKIN   =        10.778640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.323149 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3283: real time      0.3852
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135959.14 KBytes
  max/ min on nodes  :       7014.85       4332.08

    ORTHCH:  cpu time      0.3371: real time      0.3390
     LOOP+:  cpu time     13.0836: real time     13.2251


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0201: real time      0.0202
     EDDAV:  cpu time      3.8541: real time      3.8802
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9912: real time      4.0184

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4823710E-02  (-0.1787636E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0873788 magnetization 

  free energy =  -0.180010659488E+04  energy without entropy=  -0.180010651043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3496
  RMM-DIIS:  cpu time      1.2317: real time      1.2402
    ORTHCH:  cpu time      0.1383: real time      0.1389
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8502: real time      1.8634

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1346062E-02  (-0.1388360E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0881272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.6821

  free energy =  -0.180010794095E+04  energy without entropy=  -0.180010785718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3556: real time      0.3579
  RMM-DIIS:  cpu time      1.4972: real time      1.5080
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1233: real time      2.1379

 eigenvalue-minimisations  :  1827
 total energy-change (2. order) :-0.3889710E-03  (-0.3867792E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0885622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6595
  0.6595  0.6595

  free energy =  -0.180010832992E+04  energy without entropy=  -0.180010824651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3506: real time      0.3530
  RMM-DIIS:  cpu time      0.9512: real time      0.9583
    ORTHCH:  cpu time      0.1389: real time      0.1395
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.5140: real time      1.5256

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.3039923E-04  (-0.3690409E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0885622 magnetization 

  free energy =  -0.180010836032E+04  energy without entropy=  -0.180010827708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0567
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6782: real time      0.6823
    FORCOR:  cpu time      0.1019: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10836032 eV

  energy  without entropy=    -1800.10827708  energy(sigma->0) =    -1800.10831870
 
 d Force = 0.6276504E-02[-0.427E-01, 0.553E-01]  d Energy = 0.6570937E-02-0.294E-03
 d Force = 0.7034012E+00[ 0.487E+00, 0.920E+00]  d Ewald  = 0.7034094E+00-0.823E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.160638    1.042064
  FORCE total and by dimension   18.049078    3.062998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.108360  see above
  kinetic energy EKIN   =        10.784910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.323450 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3391: real time      0.3590
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135959.02 KBytes
  max/ min on nodes  :       7014.48       4330.67

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.1864: real time     11.3069


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8933: real time      3.9186
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0578: real time      0.0580
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0234: real time      4.0494

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1086688E-01  (-0.2326418E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0889641 magnetization 

  free energy =  -0.180011919679E+04  energy without entropy=  -0.180011905061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3482: real time      0.3516
  RMM-DIIS:  cpu time      1.2287: real time      1.2400
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0583: real time      0.0586
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8479: real time      1.8641

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1322809E-02  (-0.1363469E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0887140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.180012051960E+04  energy without entropy=  -0.180012037360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3553: real time      0.3575
  RMM-DIIS:  cpu time      1.4960: real time      1.5078
    ORTHCH:  cpu time      0.1350: real time      0.1356
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1538: real time      2.1694

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3222923E-03  (-0.3195089E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0886675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5342
  0.5342  0.5342

  free energy =  -0.180012084190E+04  energy without entropy=  -0.180012069580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3638: real time      0.3661
  RMM-DIIS:  cpu time      0.9863: real time      0.9937
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.5628: real time      1.5736

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3301525E-04  (-0.3798047E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0886675 magnetization 

  free energy =  -0.180012087491E+04  energy without entropy=  -0.180012072886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0590
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6800: real time      0.6842
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0506: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12087491 eV

  energy  without entropy=    -1800.12072886  energy(sigma->0) =    -1800.12080188
 
 d Force = 0.1219097E-01[-0.367E-01, 0.611E-01]  d Energy = 0.1251460E-01-0.324E-03
 d Force = 0.7947590E+00[ 0.580E+00, 0.101E+01]  d Ewald  = 0.7947585E+00 0.448E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.199914    1.042862
  FORCE total and by dimension   18.062904    3.108930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.120875  see above
  kinetic energy EKIN   =        10.797099
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.323776 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3264: real time      0.4612
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135947.10 KBytes
  max/ min on nodes  :       7015.02       4328.76

    ORTHCH:  cpu time      0.3395: real time      0.3415
     LOOP+:  cpu time     11.2885: real time     11.5059


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.7605: real time      3.7864
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8921: real time      3.9191

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1688670E-01  (-0.2176271E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0883605 magnetization 

  free energy =  -0.180013772859E+04  energy without entropy=  -0.180013748753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3448: real time      0.3471
  RMM-DIIS:  cpu time      1.1968: real time      1.2077
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8118: real time      1.8265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1270630E-02  (-0.1316807E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0892502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  0.5858

  free energy =  -0.180013899922E+04  energy without entropy=  -0.180013875896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3486: real time      0.3509
  RMM-DIIS:  cpu time      1.4365: real time      1.4471
    ORTHCH:  cpu time      0.1317: real time      0.1324
       DOS:  cpu time      0.0083: real time      0.0084
    CHARGE:  cpu time      0.0559: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0530: real time      2.0673

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3134997E-03  (-0.3119800E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0897313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055  0.6055

  free energy =  -0.180013931272E+04  energy without entropy=  -0.180013907449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3487: real time      0.3510
  RMM-DIIS:  cpu time      0.9618: real time      0.9689
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5218: real time      1.5327

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.2932134E-04  (-0.3833534E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0897313 magnetization 

  free energy =  -0.180013934204E+04  energy without entropy=  -0.180013910517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0539
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6824: real time      0.6876
    FORCOR:  cpu time      0.1312: real time      0.1317
    FORHAR:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13934204 eV

  energy  without entropy=    -1800.13910517  energy(sigma->0) =    -1800.13922361
 
 d Force = 0.1815762E-01[-0.308E-01, 0.671E-01]  d Energy = 0.1846713E-01-0.310E-03
 d Force = 0.8852264E+00[ 0.671E+00, 0.110E+01]  d Ewald  = 0.8852187E+00 0.774E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.224163    1.043161
  FORCE total and by dimension   18.068081    3.137909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.139342  see above
  kinetic energy EKIN   =        10.815248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.324094 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3375: real time      0.4299
    FEWALD:  cpu time      0.0336: real time      0.0337

 real space projection operators:
  total allocation   :     135940.27 KBytes
  max/ min on nodes  :       7015.00       4331.17

    ORTHCH:  cpu time      0.3408: real time      0.3428
     LOOP+:  cpu time     11.0488: real time     11.3120


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9364: real time      3.9614
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.0663: real time      4.0923

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2254240E-01  (-0.2192838E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0903530 magnetization 

  free energy =  -0.180016185512E+04  energy without entropy=  -0.180016150160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1005: real time      0.1011
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3466: real time      0.3488
  RMM-DIIS:  cpu time      1.1997: real time      1.2092
    ORTHCH:  cpu time      0.1367: real time      0.1374
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8561: real time      1.8694

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1447627E-02  (-0.1532472E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0898530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.180016330275E+04  energy without entropy=  -0.180016295973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0816
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.4284: real time      1.4391
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0449: real time      2.0819

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4150631E-03  (-0.4160635E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0897064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337  0.7337

  free energy =  -0.180016371781E+04  energy without entropy=  -0.180016337423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0199: real time      0.0200
    EDDIAG:  cpu time      0.4144: real time      0.4168
  RMM-DIIS:  cpu time      0.9980: real time      1.0056
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6431

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2050692E-04  (-0.4342768E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0897064 magnetization 

  free energy =  -0.180016373832E+04  energy without entropy=  -0.180016339205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0574
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6812: real time      0.6854
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16373832 eV

  energy  without entropy=    -1800.16339205  energy(sigma->0) =    -1800.16356519
 
 d Force = 0.2408396E-01[-0.248E-01, 0.730E-01]  d Energy = 0.2439627E-01-0.312E-03
 d Force = 0.9733430E+00[ 0.760E+00, 0.119E+01]  d Ewald  = 0.9733296E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.232076    1.042765
  FORCE total and by dimension   18.061220    3.148963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.163738  see above
  kinetic energy EKIN   =        10.839310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.324428 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3454: real time      0.3590
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135934.70 KBytes
  max/ min on nodes  :       7012.45       4329.60

    ORTHCH:  cpu time      0.3395: real time      0.3416
     LOOP+:  cpu time     11.3209: real time     11.4558


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.9180: real time      3.9438
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0486: real time      4.0753

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2818297E-01  (-0.2890180E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0888442 magnetization 

  free energy =  -0.180019190079E+04  energy without entropy=  -0.180019143505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3487: real time      0.3519
  RMM-DIIS:  cpu time      1.1938: real time      1.2030
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8141: real time      1.8279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1517479E-02  (-0.1581695E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0899623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844

  free energy =  -0.180019341827E+04  energy without entropy=  -0.180019294822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3498: real time      0.3521
  RMM-DIIS:  cpu time      1.4290: real time      1.4396
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0485: real time      2.0628

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4006695E-03  (-0.3974239E-03)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0906296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241  0.7241

  free energy =  -0.180019381893E+04  energy without entropy=  -0.180019334992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3468: real time      0.3490
  RMM-DIIS:  cpu time      0.9846: real time      0.9927
    ORTHCH:  cpu time      0.1373: real time      0.1379
       DOS:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.5424: real time      1.5538

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2742952E-04  (-0.4474311E-04)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0906296 magnetization 

  free energy =  -0.180019384636E+04  energy without entropy=  -0.180019337987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6823
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.19384636 eV

  energy  without entropy=    -1800.19337987  energy(sigma->0) =    -1800.19361312
 
 d Force = 0.2981372E-01[-0.191E-01, 0.788E-01]  d Energy = 0.3010805E-01-0.294E-03
 d Force = 0.1057288E+01[ 0.844E+00, 0.127E+01]  d Ewald  = 0.1057269E+01 0.199E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.223758    1.041598
  FORCE total and by dimension   18.041010    3.141945
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.193846  see above
  kinetic energy EKIN   =        10.869085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.324761 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3272: real time      0.4012
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135923.65 KBytes
  max/ min on nodes  :       7010.30       4328.94

    ORTHCH:  cpu time      0.3362: real time      0.3381
     LOOP+:  cpu time     11.1443: real time     11.2970


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8364: real time      3.8630
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9648: real time      3.9923

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3342960E-01  (-0.2451857E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0910086 magnetization 

  free energy =  -0.180022724854E+04  energy without entropy=  -0.180022667118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3506: real time      0.3528
  RMM-DIIS:  cpu time      1.1977: real time      1.2065
    ORTHCH:  cpu time      0.1402: real time      0.1409
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8175: real time      1.8300

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437693E-02  (-0.1495820E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0907817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6042
  0.6042

  free energy =  -0.180022868623E+04  energy without entropy=  -0.180022811102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3865: real time      0.4128
  RMM-DIIS:  cpu time      1.4186: real time      1.4295
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0746: real time      2.1134

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3836845E-03  (-0.3805518E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0906882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6449
  0.6449  0.6449

  free energy =  -0.180022906991E+04  energy without entropy=  -0.180022849160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0801
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3474: real time      0.3496
  RMM-DIIS:  cpu time      0.9814: real time      0.9889
    ORTHCH:  cpu time      0.1364: real time      0.1372
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.5397: real time      1.5709

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2790274E-04  (-0.4256229E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0906882 magnetization 

  free energy =  -0.180022909782E+04  energy without entropy=  -0.180022851824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7033: real time      0.7075
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0626: real time      0.0628
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22909782 eV

  energy  without entropy=    -1800.22851824  energy(sigma->0) =    -1800.22880803
 
 d Force = 0.3502268E-01[-0.141E-01, 0.841E-01]  d Energy = 0.3525145E-01-0.229E-03
 d Force = 0.1134639E+01[ 0.922E+00, 0.135E+01]  d Ewald  = 0.1134615E+01 0.235E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.227362    1.039461
  FORCE total and by dimension   18.003986    3.219679
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.229098  see above
  kinetic energy EKIN   =        10.904049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.325049 eV

  maximum distance moved by ions :      0.94E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   279.820
 mean temperature <T/S>/<1/S>  :   279.820

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3720: real time      0.3951
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135925.98 KBytes
  max/ min on nodes  :       7008.48       4328.81

    ORTHCH:  cpu time      0.3378: real time      0.3397
     LOOP+:  cpu time     11.1730: real time     11.3360


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7522: real time      3.7784
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8816: real time      3.9088

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3780844E-01  (-0.2374754E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0898993 magnetization 

  free energy =  -0.180026687835E+04  energy without entropy=  -0.180026620768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.4203: real time      0.4228
  RMM-DIIS:  cpu time      1.1992: real time      1.2078
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8922: real time      1.9049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1436236E-02  (-0.1499630E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0909295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.180026831459E+04  energy without entropy=  -0.180026763730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.4309: real time      1.4420
    ORTHCH:  cpu time      0.1354: real time      0.1361
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.0579: real time      0.0822
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0541: real time      2.0929

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3864462E-03  (-0.3827424E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0914844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6222
  0.6222  0.6222

  free energy =  -0.180026870104E+04  energy without entropy=  -0.180026802581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0645
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3475: real time      0.3499
  RMM-DIIS:  cpu time      0.9723: real time      0.9797
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5300: real time      1.5463

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2952008E-04  (-0.4166298E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0914844 magnetization 

  free energy =  -0.180026873056E+04  energy without entropy=  -0.180026805829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0545
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6759: real time      0.6801
    FORCOR:  cpu time      0.1032: real time      0.1036
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26873056 eV

  energy  without entropy=    -1800.26805829  energy(sigma->0) =    -1800.26839442
 
 d Force = 0.3932145E-01[-0.101E-01, 0.887E-01]  d Energy = 0.3963274E-01-0.311E-03
 d Force = 0.1203065E+01[ 0.990E+00, 0.142E+01]  d Ewald  = 0.1203044E+01 0.206E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.270519    1.036291
  FORCE total and by dimension   17.949082    3.262366
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.268731  see above
  kinetic energy EKIN   =        10.943288
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.325443 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.3846: real time      0.4404
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135928.85 KBytes
  max/ min on nodes  :       7009.76       4329.83

    ORTHCH:  cpu time      0.3886: real time      0.3909
     LOOP+:  cpu time     11.1901: real time     11.3542


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.7889: real time      3.8143
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9181: real time      3.9443

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4083341E-01  (-0.2443290E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0916055 magnetization 

  free energy =  -0.180030953445E+04  energy without entropy=  -0.180030881092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3488: real time      0.3513
  RMM-DIIS:  cpu time      1.1949: real time      1.2054
    ORTHCH:  cpu time      0.1372: real time      0.1379
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8286

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1473191E-02  (-0.1554818E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0914743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.180031100764E+04  energy without entropy=  -0.180031029522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3475: real time      0.3500
  RMM-DIIS:  cpu time      1.4381: real time      1.4489
    ORTHCH:  cpu time      0.1410: real time      0.1417
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0569: real time      2.0717

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3953013E-03  (-0.3924100E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0914653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6282
  0.6282  0.6282

  free energy =  -0.180031140294E+04  energy without entropy=  -0.180031068751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      0.9801: real time      0.9872
    ORTHCH:  cpu time      0.1399: real time      0.1405
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5494

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2737348E-04  (-0.4256481E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0914653 magnetization 

  free energy =  -0.180031143031E+04  energy without entropy=  -0.180031071325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0576
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6785: real time      0.6827
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31143031 eV

  energy  without entropy=    -1800.31071325  energy(sigma->0) =    -1800.31107178
 
 d Force = 0.4236613E-01[-0.734E-02, 0.921E-01]  d Energy = 0.4269975E-01-0.334E-03
 d Force = 0.1259793E+01[ 0.105E+01, 0.147E+01]  d Ewald  = 0.1259772E+01 0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0791


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.258478    1.032065
  FORCE total and by dimension   17.875883    3.249567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.311430  see above
  kinetic energy EKIN   =        10.985550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.325881 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3367: real time      0.4084
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135931.66 KBytes
  max/ min on nodes  :       7010.72       4329.26

    ORTHCH:  cpu time      0.3408: real time      0.3429
     LOOP+:  cpu time     11.0382: real time     11.2078


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.9450: real time      3.9717
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0788: real time      4.1065

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4207154E-01  (-0.2892260E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0906066 magnetization 

  free energy =  -0.180035347448E+04  energy without entropy=  -0.180035276495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0625
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3503: real time      0.3526
  RMM-DIIS:  cpu time      1.2292: real time      1.2383
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8508: real time      1.8659

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510343E-02  (-0.1606249E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0915420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.180035498482E+04  energy without entropy=  -0.180035426422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3710: real time      0.3733
  RMM-DIIS:  cpu time      1.4321: real time      1.4428
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0712: real time      2.0856

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3749930E-03  (-0.3709193E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0919993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  0.7086  0.7086

  free energy =  -0.180035535982E+04  energy without entropy=  -0.180035464275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1089: real time      0.1094
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3423: real time      0.3445
  RMM-DIIS:  cpu time      0.9925: real time      1.0000
    ORTHCH:  cpu time      0.1376: real time      0.1383
       DOS:  cpu time      0.0030: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5956: real time      1.6067

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2633207E-04  (-0.4592651E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0919993 magnetization 

  free energy =  -0.180035538615E+04  energy without entropy=  -0.180035467372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0538: real time      0.0542
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6775: real time      0.6821
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35538615 eV

  energy  without entropy=    -1800.35467372  energy(sigma->0) =    -1800.35502994
 
 d Force = 0.4372304E-01[-0.651E-02, 0.940E-01]  d Energy = 0.4395584E-01-0.233E-03
 d Force = 0.1302230E+01[ 0.109E+01, 0.152E+01]  d Ewald  = 0.1302213E+01 0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.203627    1.026973
  FORCE total and by dimension   17.787688    3.193408
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.355386  see above
  kinetic energy EKIN   =        11.029151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.326235 eV

  maximum distance moved by ions :      0.84E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3468: real time      0.3604
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.02 KBytes
  max/ min on nodes  :       7009.75       4329.37

    ORTHCH:  cpu time      0.3357: real time      0.3376
     LOOP+:  cpu time     11.3096: real time     11.4450


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0750
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time      3.8287: real time      3.8541
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9786: real time      4.0048

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4133658E-01  (-0.2636038E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0917700 magnetization 

  free energy =  -0.180039669640E+04  energy without entropy=  -0.180039604234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3520: real time      0.3543
  RMM-DIIS:  cpu time      1.2001: real time      1.2088
    ORTHCH:  cpu time      0.1434: real time      0.1481
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8256: real time      1.8422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589468E-02  (-0.1692045E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0918601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.180039828587E+04  energy without entropy=  -0.180039764564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3499: real time      0.3521
  RMM-DIIS:  cpu time      1.4628: real time      1.4738
    ORTHCH:  cpu time      0.1387: real time      0.1393
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0830: real time      2.0977

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4399554E-03  (-0.4361938E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0919754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.180039872582E+04  energy without entropy=  -0.180039808121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3483: real time      0.3506
  RMM-DIIS:  cpu time      0.9865: real time      0.9941
    ORTHCH:  cpu time      0.1404: real time      0.1410
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5474: real time      1.5584

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2614781E-04  (-0.4846061E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0919754 magnetization 

  free energy =  -0.180039875197E+04  energy without entropy=  -0.180039810388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6805: real time      0.6846
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39875197 eV

  energy  without entropy=    -1800.39810388  energy(sigma->0) =    -1800.39842792
 
 d Force = 0.4311536E-01[-0.758E-02, 0.938E-01]  d Energy = 0.4336582E-01-0.250E-03
 d Force = 0.1328026E+01[ 0.111E+01, 0.154E+01]  d Ewald  = 0.1328014E+01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.106005    1.021495
  FORCE total and by dimension   17.692820    3.093593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.398752  see above
  kinetic energy EKIN   =        11.072136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.326616 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3431: real time      0.3573
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.42 KBytes
  max/ min on nodes  :       7009.35       4328.48

    ORTHCH:  cpu time      0.3338: real time      0.3357
     LOOP+:  cpu time     11.1432: real time     11.2409


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.7277: real time      3.7541
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8587: real time      3.8861

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3859735E-01  (-0.3454943E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0909917 magnetization 

  free energy =  -0.180043732317E+04  energy without entropy=  -0.180043678137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.1919: real time      1.2024
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0560: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8096: real time      1.8239

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1718480E-02  (-0.1824969E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0918322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.180043904165E+04  energy without entropy=  -0.180043849476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3438: real time      0.3460
  RMM-DIIS:  cpu time      1.4400: real time      1.4509
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0567: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0533: real time      2.0679

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4513703E-03  (-0.4458435E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0923043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  0.7362  0.7362

  free energy =  -0.180043949303E+04  energy without entropy=  -0.180043894691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3473: real time      0.3495
  RMM-DIIS:  cpu time      1.0161: real time      1.0236
    ORTHCH:  cpu time      0.1332: real time      0.1339
       DOS:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      1.5744: real time      1.5854

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2923769E-04  (-0.5552024E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0923043 magnetization 

  free energy =  -0.180043952226E+04  energy without entropy=  -0.180043897869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0556: real time      0.0559
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7187: real time      0.7341
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43952226 eV

  energy  without entropy=    -1800.43897869  energy(sigma->0) =    -1800.43925048
 
 d Force = 0.4054793E-01[-0.106E-01, 0.917E-01]  d Energy = 0.4077029E-01-0.222E-03
 d Force = 0.1335532E+01[ 0.112E+01, 0.155E+01]  d Ewald  = 0.1335524E+01 0.760E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.964880    1.015702
  FORCE total and by dimension   17.592479    2.949723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.439522  see above
  kinetic energy EKIN   =        11.112551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.326971 eV

  maximum distance moved by ions :      0.73E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.3441: real time      0.3597
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135923.95 KBytes
  max/ min on nodes  :       7007.99       4327.85

    ORTHCH:  cpu time      0.3364: real time      0.3384
     LOOP+:  cpu time     11.0464: real time     11.1828


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.9935: real time      4.0189
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.1228: real time      4.1491

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3398312E-01  (-0.2834403E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0921853 magnetization 

  free energy =  -0.180047347614E+04  energy without entropy=  -0.180047305814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3489: real time      0.3511
  RMM-DIIS:  cpu time      1.1951: real time      1.2043
    ORTHCH:  cpu time      0.1407: real time      0.1414
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8148: real time      1.8296

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1714332E-02  (-0.1805494E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0922757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5813
  0.5813

  free energy =  -0.180047519048E+04  energy without entropy=  -0.180047478613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3445: real time      0.3469
  RMM-DIIS:  cpu time      1.4665: real time      1.4773
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0827: real time      2.0973

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4761725E-03  (-0.4715514E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0923562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.180047566665E+04  energy without entropy=  -0.180047526119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3411: real time      0.3432
  RMM-DIIS:  cpu time      1.0100: real time      1.0175
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5625: real time      1.5735

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2964186E-04  (-0.5208819E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0923562 magnetization 

  free energy =  -0.180047569629E+04  energy without entropy=  -0.180047528666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6817: real time      0.6860
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47569629 eV

  energy  without entropy=    -1800.47528666  energy(sigma->0) =    -1800.47549148
 
 d Force = 0.3587389E-01[-0.159E-01, 0.876E-01]  d Energy = 0.3617403E-01-0.300E-03
 d Force = 0.1323392E+01[ 0.110E+01, 0.154E+01]  d Ewald  = 0.1323403E+01-0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.788327    1.009867
  FORCE total and by dimension   17.491406    2.769685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.475696  see above
  kinetic energy EKIN   =        11.148297
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.327399 eV

  maximum distance moved by ions :      0.75E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3289: real time      0.3794
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.31 KBytes
  max/ min on nodes  :       7006.59       4328.44

    ORTHCH:  cpu time      0.3495: real time      0.3515
     LOOP+:  cpu time     11.2948: real time     11.4238


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8489: real time      3.8776
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9770: real time      4.0068

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2725770E-01  (-0.2988293E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0916375 magnetization 

  free energy =  -0.180050292435E+04  energy without entropy=  -0.180050264844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3405: real time      0.3430
  RMM-DIIS:  cpu time      1.1968: real time      1.2064
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8289: real time      1.8426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589939E-02  (-0.1679810E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0922159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  0.6427

  free energy =  -0.180050451428E+04  energy without entropy=  -0.180050424120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3463: real time      0.3486
  RMM-DIIS:  cpu time      1.4318: real time      1.4432
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0478: real time      2.0631

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4277955E-03  (-0.4201015E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0925864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104  0.7104

  free energy =  -0.180050494208E+04  energy without entropy=  -0.180050466907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3512: real time      0.3537
  RMM-DIIS:  cpu time      1.0081: real time      1.0214
    ORTHCH:  cpu time      0.1404: real time      0.1411
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5722: real time      1.5893

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3111821E-04  (-0.5126356E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0925864 magnetization 

  free energy =  -0.180050497320E+04  energy without entropy=  -0.180050469955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6765: real time      0.6811
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50497320 eV

  energy  without entropy=    -1800.50469955  energy(sigma->0) =    -1800.50483638
 
 d Force = 0.2901040E-01[-0.233E-01, 0.813E-01]  d Energy = 0.2927691E-01-0.267E-03
 d Force = 0.1291234E+01[ 0.107E+01, 0.152E+01]  d Ewald  = 0.1291265E+01-0.306E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.584514    1.004335
  FORCE total and by dimension   17.395593    2.561947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.504973  see above
  kinetic energy EKIN   =        11.177193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.327780 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3332: real time      0.3801
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135938.77 KBytes
  max/ min on nodes  :       7006.55       4331.22

    ORTHCH:  cpu time      0.3358: real time      0.3380
     LOOP+:  cpu time     11.1209: real time     11.2906


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.7900: real time      3.8176
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0553: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9204: real time      3.9490

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1873036E-01  (-0.2712617E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0922303 magnetization 

  free energy =  -0.180052367244E+04  energy without entropy=  -0.180052351151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0121
    EDDIAG:  cpu time      0.3489: real time      0.3514
  RMM-DIIS:  cpu time      1.1972: real time      1.2083
    ORTHCH:  cpu time      0.1750: real time      0.1778
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8618: real time      1.8794

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1503277E-02  (-0.1559317E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0925003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589

  free energy =  -0.180052517572E+04  energy without entropy=  -0.180052501905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3683: real time      0.3708
  RMM-DIIS:  cpu time      1.4620: real time      1.4730
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0570: real time      0.0572
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0995: real time      2.1147

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3874380E-03  (-0.3809327E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0926628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534  0.6534

  free energy =  -0.180052556316E+04  energy without entropy=  -0.180052540563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0790
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3892: real time      0.3918
  RMM-DIIS:  cpu time      0.9894: real time      0.9973
    ORTHCH:  cpu time      0.1374: real time      0.1382
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5903: real time      1.6203

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3450118E-04  (-0.4569974E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0926628 magnetization 

  free energy =  -0.180052559766E+04  energy without entropy=  -0.180052543877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7819: real time      0.7866
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52559766 eV

  energy  without entropy=    -1800.52543877  energy(sigma->0) =    -1800.52551822
 
 d Force = 0.2034624E-01[-0.323E-01, 0.730E-01]  d Energy = 0.2062446E-01-0.278E-03
 d Force = 0.1239273E+01[ 0.101E+01, 0.147E+01]  d Ewald  = 0.1239318E+01-0.447E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.632245    0.999465
  FORCE total and by dimension   17.311244    2.334164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.525598  see above
  kinetic energy EKIN   =        11.197448
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.328149 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3417: real time      0.3628
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.80 KBytes
  max/ min on nodes  :       7003.72       4331.11

    ORTHCH:  cpu time      0.3387: real time      0.3408
     LOOP+:  cpu time     11.2853: real time     11.4114


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8282: real time      3.8557
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.9586: real time      3.9871

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8765567E-02  (-0.2044382E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0921884 magnetization 

  free energy =  -0.180053432873E+04  energy without entropy=  -0.180053424798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0876
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3474: real time      0.3498
  RMM-DIIS:  cpu time      1.1969: real time      1.2059
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.8396: real time      1.8557

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1404389E-02  (-0.1478313E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0926639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.180053573312E+04  energy without entropy=  -0.180053565309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0582
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3483: real time      0.3506
  RMM-DIIS:  cpu time      1.4378: real time      1.4492
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0531: real time      2.0684

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3986179E-03  (-0.3941997E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0929139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283  0.6283

  free energy =  -0.180053613173E+04  energy without entropy=  -0.180053605173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.3500: real time      0.3524
  RMM-DIIS:  cpu time      0.9713: real time      0.9815
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5316: real time      1.5456

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2875186E-04  (-0.4133679E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0929139 magnetization 

  free energy =  -0.180053616049E+04  energy without entropy=  -0.180053608021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0558
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.7461: real time      0.7508
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0635: real time      0.0697
    MIXING:  cpu time      0.0076: real time      0.0118
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53616049 eV

  energy  without entropy=    -1800.53608021  energy(sigma->0) =    -1800.53612035
 
 d Force = 0.1027064E-01[-0.427E-01, 0.633E-01]  d Energy = 0.1056282E-01-0.292E-03
 d Force = 0.1168664E+01[ 0.940E+00, 0.140E+01]  d Ewald  = 0.1168727E+01-0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0811


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.665657    0.995606
  FORCE total and by dimension   17.244410    2.130773
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.536160  see above
  kinetic energy EKIN   =        11.207658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.328502 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.3281: real time      0.3854
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135926.67 KBytes
  max/ min on nodes  :       7002.91       4330.79

    ORTHCH:  cpu time      0.3343: real time      0.3363
     LOOP+:  cpu time     11.1655: real time     11.3218


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.7258: real time      3.7529
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.8543: real time      3.8824

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2446007E-02  (-0.2431732E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0927960 magnetization 

  free energy =  -0.180053368573E+04  energy without entropy=  -0.180053365038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3492: real time      0.3517
  RMM-DIIS:  cpu time      1.1933: real time      1.2023
    ORTHCH:  cpu time      0.1391: real time      0.1400
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8115: real time      1.8246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1465168E-02  (-0.1530900E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0929248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315

  free energy =  -0.180053515089E+04  energy without entropy=  -0.180053511628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.3452: real time      0.3476
  RMM-DIIS:  cpu time      1.4286: real time      1.4402
    ORTHCH:  cpu time      0.1401: real time      0.1408
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0447: real time      2.0601

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3975828E-03  (-0.3943439E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0930214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341  0.6341

  free energy =  -0.180053554848E+04  energy without entropy=  -0.180053551365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      0.9877: real time      1.0017
    ORTHCH:  cpu time      0.1362: real time      0.1374
       DOS:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5476: real time      1.5658

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3050242E-04  (-0.4473819E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0930214 magnetization 

  free energy =  -0.180053557898E+04  energy without entropy=  -0.180053554377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6865: real time      0.6911
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53557898 eV

  energy  without entropy=    -1800.53554377  energy(sigma->0) =    -1800.53556137
 
 d Force =-0.9158737E-03[-0.542E-01, 0.523E-01]  d Energy =-0.5815055E-03-0.334E-03
 d Force = 0.1081379E+01[ 0.851E+00, 0.131E+01]  d Ewald  = 0.1081451E+01-0.713E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.664226    0.993084
  FORCE total and by dimension   17.200722    2.152264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.535579  see above
  kinetic energy EKIN   =        11.206724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.328855 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.407
 mean temperature <T/S>/<1/S>  :   287.407

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.3423: real time      0.3966
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135920.59 KBytes
  max/ min on nodes  :       7000.90       4331.52

    ORTHCH:  cpu time      0.3384: real time      0.3404
     LOOP+:  cpu time     10.9762: real time     11.1208


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.7680: real time      3.7982
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.8965: real time      3.9277

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1423494E-01  (-0.2871503E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0927595 magnetization 

  free energy =  -0.180052131354E+04  energy without entropy=  -0.180052129949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3849: real time      0.3875
  RMM-DIIS:  cpu time      1.1948: real time      1.2038
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8499: real time      1.8632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540581E-02  (-0.1632524E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0930688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6048
  0.6048

  free energy =  -0.180052285412E+04  energy without entropy=  -0.180052284004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3833: real time      0.3878
  RMM-DIIS:  cpu time      1.9433: real time      1.9561
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5963: real time      2.6154

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3896792E-03  (-0.3865649E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0932236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997  0.6997

  free energy =  -0.180052324380E+04  energy without entropy=  -0.180052322966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3472: real time      0.3496
  RMM-DIIS:  cpu time      0.9983: real time      1.0065
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5579: real time      1.5704

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2575342E-04  (-0.5004376E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0932236 magnetization 

  free energy =  -0.180052326955E+04  energy without entropy=  -0.180052325535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0561
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6770: real time      0.6815
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.52326955 eV

  energy  without entropy=    -1800.52325535  energy(sigma->0) =    -1800.52326245
 
 d Force =-0.1259706E-01[-0.659E-01, 0.408E-01]  d Energy =-0.1230943E-01-0.288E-03
 d Force = 0.9806731E+00[ 0.749E+00, 0.121E+01]  d Ewald  = 0.9807604E+00-0.873E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.629950    0.991968
  FORCE total and by dimension   17.181385    2.144076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.523270  see above
  kinetic energy EKIN   =        11.194154
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329116 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.3906: real time      0.4047
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135929.20 KBytes
  max/ min on nodes  :       6996.45       4332.45

    ORTHCH:  cpu time      0.3508: real time      0.3530
     LOOP+:  cpu time     11.6692: real time     11.7725


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8381: real time      3.8655
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.9674: real time      3.9956

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2557557E-01  (-0.2515730E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0931888 magnetization 

  free energy =  -0.180049766822E+04  energy without entropy=  -0.180049766254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3515: real time      0.3540
  RMM-DIIS:  cpu time      1.1998: real time      1.2094
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0785: real time      0.0788
    MIXING:  cpu time      0.0193: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time      1.8601: real time      1.8739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1389901E-02  (-0.1497769E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0932743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5851
  0.5851

  free energy =  -0.180049905812E+04  energy without entropy=  -0.180049905252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.1012
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      0.3682: real time      0.3707
  RMM-DIIS:  cpu time      1.4263: real time      1.4378
    ORTHCH:  cpu time      0.1389: real time      0.1396
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1085: real time      2.1270

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3723272E-03  (-0.3735054E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0933376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  0.7995  0.7995

  free energy =  -0.180049943045E+04  energy without entropy=  -0.180049942481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0991: real time      0.0996
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.3463: real time      0.3487
  RMM-DIIS:  cpu time      0.9994: real time      1.0132
    ORTHCH:  cpu time      0.1390: real time      0.1397
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5956: real time      1.6132

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1874325E-04  (-0.4681544E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0933376 magnetization 

  free energy =  -0.180049944919E+04  energy without entropy=  -0.180049944346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6811: real time      0.6856
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49944919 eV

  energy  without entropy=    -1800.49944346  energy(sigma->0) =    -1800.49944633
 
 d Force =-0.2408254E-01[-0.774E-01, 0.292E-01]  d Energy =-0.2382036E-01-0.262E-03
 d Force = 0.8700147E+00[ 0.637E+00, 0.110E+01]  d Ewald  = 0.8701025E+00-0.878E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0909


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.567183    0.992743
  FORCE total and by dimension   17.194812    2.109765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.499449  see above
  kinetic energy EKIN   =        11.170155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329294 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3349: real time      0.3704
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135929.70 KBytes
  max/ min on nodes  :       6998.08       4333.25

    ORTHCH:  cpu time      0.3381: real time      0.3403
     LOOP+:  cpu time     11.2412: real time     11.3799


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7639: real time      3.7915
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.8931: real time      3.9219

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3615913E-01  (-0.3127364E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0931552 magnetization 

  free energy =  -0.180046327132E+04  energy without entropy=  -0.180046326857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3498: real time      0.3523
  RMM-DIIS:  cpu time      1.1950: real time      1.2046
    ORTHCH:  cpu time      0.1385: real time      0.1391
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0719: real time      0.0723
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8308: real time      1.8444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1509773E-02  (-0.1617709E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0933400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075

  free energy =  -0.180046478109E+04  energy without entropy=  -0.180046477837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3456: real time      0.3480
  RMM-DIIS:  cpu time      1.4258: real time      1.4371
    ORTHCH:  cpu time      0.1388: real time      0.1395
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0400: real time      2.0553

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3887026E-03  (-0.3827796E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0933686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  0.7561  0.7561

  free energy =  -0.180046516979E+04  energy without entropy=  -0.180046516706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3521: real time      0.3545
  RMM-DIIS:  cpu time      1.0388: real time      1.0572
    ORTHCH:  cpu time      0.1989: real time      0.1997
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6846

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2632671E-04  (-0.4722858E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0933686 magnetization 

  free energy =  -0.180046519612E+04  energy without entropy=  -0.180046519337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6786: real time      0.6831
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46519612 eV

  energy  without entropy=    -1800.46519337  energy(sigma->0) =    -1800.46519475
 
 d Force =-0.3449712E-01[-0.874E-01, 0.185E-01]  d Energy =-0.3425307E-01-0.244E-03
 d Force = 0.7540001E+00[ 0.522E+00, 0.986E+00]  d Ewald  = 0.7540956E+00-0.955E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.478067    0.995250
  FORCE total and by dimension   17.238244    2.052528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.465196  see above
  kinetic energy EKIN   =        11.135795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329401 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.3315: real time      0.3777
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135915.69 KBytes
  max/ min on nodes  :       6992.60       4332.66

    ORTHCH:  cpu time      0.3782: real time      0.3806
     LOOP+:  cpu time     11.1693: real time     11.3084


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0757
    SETDIJ:  cpu time      0.0190: real time      0.0191
     EDDAV:  cpu time      3.8624: real time      3.8900
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      4.0172: real time      4.0459

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4476291E-01  (-0.2993979E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0933503 magnetization 

  free energy =  -0.180042040688E+04  energy without entropy=  -0.180042040496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3534: real time      0.3565
  RMM-DIIS:  cpu time      1.1950: real time      1.2046
    ORTHCH:  cpu time      0.1395: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8171: real time      1.8313

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1574658E-02  (-0.1623280E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0933694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290

  free energy =  -0.180042198154E+04  energy without entropy=  -0.180042197961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.4685: real time      1.4796
    ORTHCH:  cpu time      0.1401: real time      0.1407
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0898: real time      2.1049

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4016361E-03  (-0.3950994E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0932811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097  0.7097

  free energy =  -0.180042238317E+04  energy without entropy=  -0.180042238126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0905
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      0.9947: real time      1.0025
    ORTHCH:  cpu time      0.1394: real time      0.1402
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5829: real time      1.5968

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3847796E-04  (-0.4639123E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0932811 magnetization 

  free energy =  -0.180042242165E+04  energy without entropy=  -0.180042241973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0569
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6815: real time      0.6862
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42242165 eV

  energy  without entropy=    -1800.42241973  energy(sigma->0) =    -1800.42242069
 
 d Force =-0.4303291E-01[-0.955E-01, 0.946E-02]  d Energy =-0.4277447E-01-0.258E-03
 d Force = 0.6373226E+00[ 0.406E+00, 0.869E+00]  d Ewald  = 0.6374152E+00-0.926E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.449566    0.999771
  FORCE total and by dimension   17.316549    2.024020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.422422  see above
  kinetic energy EKIN   =        11.092959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329462 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.3440: real time      0.3601
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135917.66 KBytes
  max/ min on nodes  :       6991.01       4332.20

    ORTHCH:  cpu time      0.3375: real time      0.3395
     LOOP+:  cpu time     11.2205: real time     11.3220


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.8911: real time      3.9198
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.0181: real time      4.0478

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5039202E-01  (-0.2895181E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0929491 magnetization 

  free energy =  -0.180037199115E+04  energy without entropy=  -0.180037198920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3489: real time      0.3514
  RMM-DIIS:  cpu time      1.1975: real time      1.2068
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8177: real time      1.8311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1532933E-02  (-0.1597729E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0931235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.180037352408E+04  energy without entropy=  -0.180037352213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3505: real time      0.3529
  RMM-DIIS:  cpu time      1.4164: real time      1.4278
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0583: real time      0.0587
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0380: real time      2.0533

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3832857E-03  (-0.3785229E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0931238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271  0.6271

  free energy =  -0.180037390737E+04  energy without entropy=  -0.180037390543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3488: real time      0.3513
  RMM-DIIS:  cpu time      0.9944: real time      1.0024
    ORTHCH:  cpu time      0.1398: real time      0.1455
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.5535: real time      1.5701

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3609296E-04  (-0.4700685E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0931238 magnetization 

  free energy =  -0.180037394346E+04  energy without entropy=  -0.180037394152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0559
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.6783: real time      0.6832
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37394346 eV

  energy  without entropy=    -1800.37394152  energy(sigma->0) =    -1800.37394249
 
 d Force =-0.4874393E-01[-0.100E+00, 0.296E-02]  d Energy =-0.4847819E-01-0.266E-03
 d Force = 0.5248715E+00[ 0.295E+00, 0.755E+00]  d Ewald  = 0.5249491E+00-0.776E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.690703    1.005794
  FORCE total and by dimension   17.420865    2.224193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.373943  see above
  kinetic energy EKIN   =        11.044461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329483 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.3361: real time      0.3733
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135919.84 KBytes
  max/ min on nodes  :       6990.93       4334.14

    ORTHCH:  cpu time      0.3358: real time      0.3379
     LOOP+:  cpu time     11.1301: real time     11.2640


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.7804: real time      3.8083
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0551: real time      0.0555
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9087: real time      3.9375

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5251707E-01  (-0.2195644E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0927052 magnetization 

  free energy =  -0.180032139030E+04  energy without entropy=  -0.180032138788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3499: real time      0.3524
  RMM-DIIS:  cpu time      1.2315: real time      1.2425
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0564: real time      0.0568
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8513: real time      1.8664

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1598012E-02  (-0.1641584E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0927016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5571
  0.5571

  free energy =  -0.180032298831E+04  energy without entropy=  -0.180032298587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3515: real time      0.3539
  RMM-DIIS:  cpu time      1.4589: real time      1.4704
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0793: real time      2.0948

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4590590E-03  (-0.4573118E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0926798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  0.5745  0.5745

  free energy =  -0.180032344737E+04  energy without entropy=  -0.180032344493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3510: real time      0.3535
  RMM-DIIS:  cpu time      1.0492: real time      1.0632
    ORTHCH:  cpu time      0.1937: real time      0.1945
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.6700: real time      1.6878

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3521638E-04  (-0.4530745E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0926798 magnetization 

  free energy =  -0.180032348259E+04  energy without entropy=  -0.180032348016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0586
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6823
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32348259 eV

  energy  without entropy=    -1800.32348016  energy(sigma->0) =    -1800.32348137
 
 d Force =-0.5080841E-01[-0.102E+00,-0.215E-05]  d Energy =-0.5046087E-01-0.348E-03
 d Force = 0.4211315E+00[ 0.194E+00, 0.648E+00]  d Ewald  = 0.4211908E+00-0.594E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0810


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.920187    1.013113
  FORCE total and by dimension   17.547632    2.404188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.323483  see above
  kinetic energy EKIN   =        10.993933
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329549 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3329: real time      0.3794
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135922.97 KBytes
  max/ min on nodes  :       6990.82       4333.55

    ORTHCH:  cpu time      0.3378: real time      0.3398
     LOOP+:  cpu time     11.2159: real time     11.3527


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.8288: real time      3.8563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.9603: real time      3.9888

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5026125E-01  (-0.2715530E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0924142 magnetization 

  free energy =  -0.180027318612E+04  energy without entropy=  -0.180027318293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3450: real time      0.3473
  RMM-DIIS:  cpu time      1.1932: real time      1.2024
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8078: real time      1.8221

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1509342E-02  (-0.1598359E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0923578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5546
  0.5546

  free energy =  -0.180027469546E+04  energy without entropy=  -0.180027469226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3496: real time      0.3521
  RMM-DIIS:  cpu time      1.4602: real time      1.4744
    ORTHCH:  cpu time      0.1326: real time      0.1334
       DOS:  cpu time      0.0066: real time      0.0066
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0769: real time      2.0952

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4086122E-03  (-0.4110737E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0922451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  0.7296  0.7296

  free energy =  -0.180027510407E+04  energy without entropy=  -0.180027510087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3517: real time      0.3541
  RMM-DIIS:  cpu time      1.0324: real time      1.0426
    ORTHCH:  cpu time      0.1255: real time      0.1399
       DOS:  cpu time      0.0216: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time      1.6013: real time      1.6289

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.1544858E-04  (-0.4905439E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0922451 magnetization 

  free energy =  -0.180027511952E+04  energy without entropy=  -0.180027511632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0649: real time      0.0652
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7098: real time      0.7145
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27511952 eV

  energy  without entropy=    -1800.27511632  energy(sigma->0) =    -1800.27511792
 
 d Force =-0.4869212E-01[-0.985E-01, 0.108E-02]  d Energy =-0.4836307E-01-0.329E-03
 d Force = 0.3294789E+00[ 0.105E+00, 0.554E+00]  d Ewald  = 0.3295286E+00-0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.127469    1.020984
  FORCE total and by dimension   17.683965    2.564234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.275120  see above
  kinetic energy EKIN   =        10.945533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329586 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.3286: real time      0.3877
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135931.20 KBytes
  max/ min on nodes  :       6987.95       4333.57

    ORTHCH:  cpu time      0.3384: real time      0.3406
     LOOP+:  cpu time     11.1839: real time     11.3448


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.9416: real time      3.9690
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0708: real time      4.0992

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4331360E-01  (-0.1981372E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0917330 magnetization 

  free energy =  -0.180023179047E+04  energy without entropy=  -0.180023178639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1051: real time      0.1057
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3468: real time      0.3492
  RMM-DIIS:  cpu time      1.1911: real time      1.2026
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0570: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8538: real time      1.8695

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1215394E-02  (-0.1293005E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0915852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5584
  0.5584

  free energy =  -0.180023300586E+04  energy without entropy=  -0.180023300171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3502: real time      0.3527
  RMM-DIIS:  cpu time      1.4386: real time      1.4498
    ORTHCH:  cpu time      0.1396: real time      0.1403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0580: real time      2.0733

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3261133E-03  (-0.3279282E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0914707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  0.7769  0.7769

  free energy =  -0.180023333198E+04  energy without entropy=  -0.180023332783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3504: real time      0.3533
  RMM-DIIS:  cpu time      0.9908: real time      0.9986
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5530: real time      1.5650

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1783252E-04  (-0.4132316E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0914707 magnetization 

  free energy =  -0.180023334981E+04  energy without entropy=  -0.180023334569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6800: real time      0.6846
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.23334981 eV

  energy  without entropy=    -1800.23334569  energy(sigma->0) =    -1800.23334775
 
 d Force =-0.4200648E-01[-0.906E-01, 0.657E-02]  d Energy =-0.4176971E-01-0.237E-03
 d Force = 0.2518317E+00[ 0.297E-01, 0.474E+00]  d Ewald  = 0.2518703E+00-0.386E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0781


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.300165    1.028500
  FORCE total and by dimension   17.814142    2.695587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.233350  see above
  kinetic energy EKIN   =        10.903801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329549 eV

  maximum distance moved by ions :      0.80E-03

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.3296: real time      0.3824
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135933.62 KBytes
  max/ min on nodes  :       6986.16       4334.48

    ORTHCH:  cpu time      0.3370: real time      0.3390
     LOOP+:  cpu time     11.2338: real time     11.3707


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.9505: real time      3.9799
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0795: real time      4.1099

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3217985E-01  (-0.1824950E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0906071 magnetization 

  free energy =  -0.180020115212E+04  energy without entropy=  -0.180020114714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0623
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.3501: real time      0.3524
  RMM-DIIS:  cpu time      1.2256: real time      1.2347
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8449: real time      1.8598

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1151618E-02  (-0.1239394E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0905677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.180020230374E+04  energy without entropy=  -0.180020229880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3504: real time      0.3527
  RMM-DIIS:  cpu time      1.4192: real time      1.4309
    ORTHCH:  cpu time      0.1378: real time      0.1386
       DOS:  cpu time      0.0032: real time      0.0033
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0405: real time      2.0561

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3049374E-03  (-0.3083027E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0904780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.180020260868E+04  energy without entropy=  -0.180020260375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3509: real time      0.3535
  RMM-DIIS:  cpu time      0.9635: real time      0.9709
    ORTHCH:  cpu time      0.1390: real time      0.1398
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5254: real time      1.5367

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1185792E-04  (-0.3768359E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0904780 magnetization 

  free energy =  -0.180020262053E+04  energy without entropy=  -0.180020261560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0562: real time      0.0565
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7335: real time      0.7382
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20262053 eV

  energy  without entropy=    -1800.20261560  energy(sigma->0) =    -1800.20261807
 
 d Force =-0.3099280E-01[-0.786E-01, 0.166E-01]  d Energy =-0.3072927E-01-0.264E-03
 d Force = 0.1885058E+00[-0.315E-01, 0.409E+00]  d Ewald  = 0.1885374E+00-0.316E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.435267    1.035228
  FORCE total and by dimension   17.930681    2.796105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.202621  see above
  kinetic energy EKIN   =        10.873041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329580 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.3309: real time      0.3984
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.68 KBytes
  max/ min on nodes  :       6984.73       4335.95

    ORTHCH:  cpu time      0.3362: real time      0.3382
     LOOP+:  cpu time     11.2446: real time     11.4146


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7532: real time      3.7804
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8803: real time      3.9084

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1791347E-01  (-0.1950627E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0893245 magnetization 

  free energy =  -0.180018469521E+04  energy without entropy=  -0.180018468976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0890
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3464: real time      0.3487
  RMM-DIIS:  cpu time      1.2673: real time      1.2775
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9144: real time      1.9284

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1401043E-02  (-0.1456976E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0893496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975

  free energy =  -0.180018609625E+04  energy without entropy=  -0.180018609076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3537: real time      0.3563
  RMM-DIIS:  cpu time      1.4436: real time      1.4552
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0674: real time      2.0831

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4116269E-03  (-0.4093211E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0892407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526  0.6526

  free energy =  -0.180018650788E+04  energy without entropy=  -0.180018650242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      0.9805: real time      0.9880
    ORTHCH:  cpu time      0.1382: real time      0.1389
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5380: real time      1.5491

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3102654E-04  (-0.4083446E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0892407 magnetization 

  free energy =  -0.180018653891E+04  energy without entropy=  -0.180018653346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0577
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6798: real time      0.6842
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.18653891 eV

  energy  without entropy=    -1800.18653346  energy(sigma->0) =    -1800.18653618
 
 d Force =-0.1632285E-01[-0.631E-01, 0.305E-01]  d Energy =-0.1608163E-01-0.241E-03
 d Force = 0.1377213E+00[-0.812E-01, 0.357E+00]  d Ewald  = 0.1377485E+00-0.271E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0868


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.521885    1.040133
  FORCE total and by dimension   18.015637    2.859409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.186539  see above
  kinetic energy EKIN   =        10.856878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329661 eV

  maximum distance moved by ions :      0.77E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   285.158
 mean temperature <T/S>/<1/S>  :   285.158

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.3383: real time      0.4107
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       6985.34       4336.05

    ORTHCH:  cpu time      0.3374: real time      0.3395
     LOOP+:  cpu time     11.1088: real time     11.2744


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8116: real time      3.8402
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9414: real time      3.9709

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5495991E-03  (-0.2561839E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0876064 magnetization 

  free energy =  -0.180018595828E+04  energy without entropy=  -0.180018595282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3490: real time      0.3529
  RMM-DIIS:  cpu time      1.2016: real time      1.2127
    ORTHCH:  cpu time      0.1408: real time      0.1415
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8217: real time      1.8383

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1428183E-02  (-0.1514311E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0878270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337

  free energy =  -0.180018738646E+04  energy without entropy=  -0.180018738098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3476: real time      0.3499
  RMM-DIIS:  cpu time      1.4269: real time      1.4381
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0434: real time      2.0585

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3826564E-03  (-0.3803488E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0878359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074  0.6074

  free energy =  -0.180018776912E+04  energy without entropy=  -0.180018776367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.4248: real time      0.4335
  RMM-DIIS:  cpu time      0.9853: real time      0.9931
    ORTHCH:  cpu time      0.1385: real time      0.1392
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6405

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2873142E-04  (-0.4117197E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0878359 magnetization 

  free energy =  -0.180018779785E+04  energy without entropy=  -0.180018779241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6762: real time      0.6804
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.18779785 eV

  energy  without entropy=    -1800.18779241  energy(sigma->0) =    -1800.18779513
 
 d Force = 0.9767733E-03[-0.453E-01, 0.473E-01]  d Energy = 0.1258945E-02-0.282E-03
 d Force = 0.9612072E-01[-0.123E+00, 0.315E+00]  d Ewald  = 0.9615363E-01-0.329E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.562197    1.042743
  FORCE total and by dimension   18.060830    2.884784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.187798  see above
  kinetic energy EKIN   =        10.857923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.329875 eV

  maximum distance moved by ions :      0.77E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.3863: real time      0.4006
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135946.91 KBytes
  max/ min on nodes  :       6984.65       4334.90

    ORTHCH:  cpu time      0.3589: real time      0.3610
     LOOP+:  cpu time     11.2048: real time     11.3114


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.8057: real time      3.8326
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9346: real time      3.9626

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1783041E-01  (-0.2742933E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0858418 magnetization 

  free energy =  -0.180020559953E+04  energy without entropy=  -0.180020559456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3496: real time      0.3531
  RMM-DIIS:  cpu time      1.1925: real time      1.2030
    ORTHCH:  cpu time      0.1378: real time      0.1386
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8120: real time      1.8278

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1388945E-02  (-0.1443709E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0860041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.180020698847E+04  energy without entropy=  -0.180020698344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.4106: real time      0.4131
  RMM-DIIS:  cpu time      1.4301: real time      1.4409
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1090: real time      2.1238

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3521545E-03  (-0.3495304E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0860061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  0.6396  0.6396

  free energy =  -0.180020734063E+04  energy without entropy=  -0.180020733564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0889
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      0.9850: real time      0.9928
    ORTHCH:  cpu time      0.1373: real time      0.1381
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.5428: real time      1.5850

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3062140E-04  (-0.4193135E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0860061 magnetization 

  free energy =  -0.180020737125E+04  energy without entropy=  -0.180020736629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7204: real time      0.7257
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20737125 eV

  energy  without entropy=    -1800.20736629  energy(sigma->0) =    -1800.20736877
 
 d Force = 0.1933089E-01[-0.269E-01, 0.656E-01]  d Energy = 0.1957340E-01-0.243E-03
 d Force = 0.5880187E-01[-0.162E+00, 0.280E+00]  d Ewald  = 0.5883720E-01-0.353E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.556669    1.042695
  FORCE total and by dimension   18.060014    2.876379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.207371  see above
  kinetic energy EKIN   =        10.877216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.330155 eV

  maximum distance moved by ions :      0.78E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.3424: real time      0.3585
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135942.17 KBytes
  max/ min on nodes  :       6980.79       4334.97

    ORTHCH:  cpu time      0.3373: real time      0.3394
     LOOP+:  cpu time     11.1492: real time     11.2795


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9068: real time      3.9355
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0357: real time      4.0653

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3558392E-01  (-0.2400423E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0832700 magnetization 

  free energy =  -0.180024292455E+04  energy without entropy=  -0.180024292042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3492: real time      0.3524
  RMM-DIIS:  cpu time      1.1898: real time      1.2011
    ORTHCH:  cpu time      0.1400: real time      0.1408
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8139: real time      1.8301

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1387998E-02  (-0.1486957E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0838539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069

  free energy =  -0.180024431255E+04  energy without entropy=  -0.180024430834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3479: real time      0.3503
  RMM-DIIS:  cpu time      1.4200: real time      1.4318
    ORTHCH:  cpu time      0.1365: real time      0.1372
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0381: real time      2.0538

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3762813E-03  (-0.3814600E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0841138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.180024468883E+04  energy without entropy=  -0.180024468466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3463: real time      0.3489
  RMM-DIIS:  cpu time      0.9985: real time      1.0062
    ORTHCH:  cpu time      0.1380: real time      0.1387
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5786: real time      1.5903

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1297722E-04  (-0.4247429E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0841138 magnetization 

  free energy =  -0.180024470181E+04  energy without entropy=  -0.180024469768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6769: real time      0.6814
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24470181 eV

  energy  without entropy=    -1800.24469768  energy(sigma->0) =    -1800.24469974
 
 d Force = 0.3706294E-01[-0.954E-02, 0.837E-01]  d Energy = 0.3733056E-01-0.268E-03
 d Force = 0.2015226E-01[-0.204E+00, 0.245E+00]  d Ewald  = 0.2020989E-01-0.576E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0802


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.505158    1.040003
  FORCE total and by dimension   18.013388    2.831416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.244702  see above
  kinetic energy EKIN   =        10.914137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.330565 eV

  maximum distance moved by ions :      0.79E-03

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3293: real time      0.3943
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135950.45 KBytes
  max/ min on nodes  :       6981.09       4334.39

    ORTHCH:  cpu time      0.3400: real time      0.3421
     LOOP+:  cpu time     11.1660: real time     11.3172


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.8269: real time      3.8546
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9555: real time      3.9842

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5068811E-01  (-0.2868233E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0811146 magnetization 

  free energy =  -0.180029537694E+04  energy without entropy=  -0.180029537375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0733
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.3866: real time      0.3892
  RMM-DIIS:  cpu time      1.2491: real time      1.2630
    ORTHCH:  cpu time      0.1400: real time      0.1407
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9196: real time      1.9377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1526179E-02  (-0.1616430E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0817320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.180029690312E+04  energy without entropy=  -0.180029689983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.4580: real time      1.4695
    ORTHCH:  cpu time      0.1367: real time      0.1374
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0759: real time      2.0914

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4117060E-03  (-0.4121835E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0819880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  0.7578  0.7578

  free energy =  -0.180029731482E+04  energy without entropy=  -0.180029731158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0640
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3475: real time      0.3498
  RMM-DIIS:  cpu time      1.0866: real time      1.0945
    ORTHCH:  cpu time      0.1379: real time      0.1385
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6604

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2061243E-04  (-0.4719039E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0819880 magnetization 

  free energy =  -0.180029733544E+04  energy without entropy=  -0.180029733226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6783: real time      0.6827
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29733544 eV

  energy  without entropy=    -1800.29733226  energy(sigma->0) =    -1800.29733385
 
 d Force = 0.5242361E-01[ 0.492E-02, 0.999E-01]  d Energy = 0.5263363E-01-0.210E-03
 d Force =-0.2549082E-01[-0.255E+00, 0.204E+00]  d Ewald  =-0.2542472E-01-0.661E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.415968    1.034742
  FORCE total and by dimension   17.922252    2.757352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.297335  see above
  kinetic energy EKIN   =        10.966322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.331013 eV

  maximum distance moved by ions :      0.83E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.3408: real time      0.3595
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135957.63 KBytes
  max/ min on nodes  :       6981.39       4333.20

    ORTHCH:  cpu time      0.3374: real time      0.3395
     LOOP+:  cpu time     11.3063: real time     11.4557


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.8561: real time      3.8837
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9856: real time      4.0140

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6214258E-01  (-0.3247410E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0786529 magnetization 

  free energy =  -0.180035945740E+04  energy without entropy=  -0.180035945509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0667
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3481: real time      0.3505
  RMM-DIIS:  cpu time      1.1947: real time      1.2046
    ORTHCH:  cpu time      0.1370: real time      0.1377
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8118: real time      1.8320

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1579261E-02  (-0.1692582E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0795067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6177
  0.6177

  free energy =  -0.180036103666E+04  energy without entropy=  -0.180036103428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.4170: real time      1.4279
    ORTHCH:  cpu time      0.1381: real time      0.1388
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0366: real time      2.0514

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3909880E-03  (-0.3875087E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0798975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  0.7612  0.7612

  free energy =  -0.180036142765E+04  energy without entropy=  -0.180036142531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0839
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3497: real time      0.3521
  RMM-DIIS:  cpu time      1.0943: real time      1.1199
    ORTHCH:  cpu time      0.1378: real time      0.1384
       DOS:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.6795: real time      1.7087

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1958779E-04  (-0.5030862E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0798975 magnetization 

  free energy =  -0.180036144724E+04  energy without entropy=  -0.180036144495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6764: real time      0.6809
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36144724 eV

  energy  without entropy=    -1800.36144495  energy(sigma->0) =    -1800.36144609
 
 d Force = 0.6389863E-01[ 0.153E-01, 0.112E+00]  d Energy = 0.6411180E-01-0.213E-03
 d Force =-0.8286212E-01[-0.319E+00, 0.153E+00]  d Ewald  =-0.8278995E-01-0.722E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.294665    1.027623
  FORCE total and by dimension   17.798957    2.657557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.361447  see above
  kinetic energy EKIN   =        11.029913
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.331534 eV

  maximum distance moved by ions :      0.85E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.3290: real time      0.3876
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135954.32 KBytes
  max/ min on nodes  :       6979.42       4331.84

    ORTHCH:  cpu time      0.3381: real time      0.3405
     LOOP+:  cpu time     11.2085: real time     11.4216


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.7645: real time      3.7907
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8919: real time      3.9192

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6839107E-01  (-0.3009025E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0765124 magnetization 

  free energy =  -0.180042981872E+04  energy without entropy=  -0.180042981713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3474: real time      0.3497
  RMM-DIIS:  cpu time      1.1923: real time      1.2025
    ORTHCH:  cpu time      0.1407: real time      0.1415
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8251

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1686552E-02  (-0.1777372E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0773656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6200
  0.6200

  free energy =  -0.180043150527E+04  energy without entropy=  -0.180043150362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3477: real time      0.3501
  RMM-DIIS:  cpu time      1.4404: real time      1.4520
    ORTHCH:  cpu time      0.1370: real time      0.1378
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0573: real time      2.0728

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4850836E-03  (-0.4800695E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0776985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004  0.7004

  free energy =  -0.180043199036E+04  energy without entropy=  -0.180043198873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3497: real time      0.3520
  RMM-DIIS:  cpu time      1.0144: real time      1.0227
    ORTHCH:  cpu time      0.1387: real time      0.1394
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5745: real time      1.5864

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3269396E-04  (-0.5155034E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0776985 magnetization 

  free energy =  -0.180043202305E+04  energy without entropy=  -0.180043202146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6756: real time      0.6868
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43202305 eV

  energy  without entropy=    -1800.43202146  energy(sigma->0) =    -1800.43202225
 
 d Force = 0.7029675E-01[ 0.202E-01, 0.120E+00]  d Energy = 0.7057581E-01-0.279E-03
 d Force =-0.1552386E+00[-0.398E+00, 0.875E-01]  d Ewald  =-0.1551515E+00-0.871E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0787


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.147195    1.019424
  FORCE total and by dimension   17.656944    2.801178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.432023  see above
  kinetic energy EKIN   =        11.099861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.332162 eV

  maximum distance moved by ions :      0.87E-03

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3388: real time      0.3604
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135956.72 KBytes
  max/ min on nodes  :       6978.82       4330.30

    ORTHCH:  cpu time      0.3377: real time      0.3397
     LOOP+:  cpu time     11.0388: real time     11.1469


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0680
    SETDIJ:  cpu time      0.0160: real time      0.0161
     EDDAV:  cpu time      3.9241: real time      3.9521
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.0659: real time      4.0949

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6895831E-01  (-0.4082074E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0743235 magnetization 

  free energy =  -0.180050094866E+04  energy without entropy=  -0.180050094757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3641: real time      0.3669
  RMM-DIIS:  cpu time      1.2204: real time      1.2372
    ORTHCH:  cpu time      0.1405: real time      0.1413
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.8548: real time      1.8759

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1767266E-02  (-0.1872686E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0752133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  0.7076

  free energy =  -0.180050271593E+04  energy without entropy=  -0.180050271480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3473: real time      0.3497
  RMM-DIIS:  cpu time      1.4183: real time      1.4301
    ORTHCH:  cpu time      0.1349: real time      0.1356
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0349: real time      2.0507

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4745660E-03  (-0.4662189E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0756755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884  0.6884

  free energy =  -0.180050319049E+04  energy without entropy=  -0.180050318939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3495: real time      0.3519
  RMM-DIIS:  cpu time      1.0360: real time      1.0438
    ORTHCH:  cpu time      0.1387: real time      0.1395
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5972: real time      1.6087

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3294757E-04  (-0.5171945E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0756755 magnetization 

  free energy =  -0.180050322344E+04  energy without entropy=  -0.180050322236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0608: real time      0.0612
    FORLOC:  cpu time      0.0517: real time      0.0519
    FORNL :  cpu time      0.6753: real time      0.6797
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50322344 eV

  energy  without entropy=    -1800.50322236  energy(sigma->0) =    -1800.50322290
 
 d Force = 0.7095155E-01[ 0.194E-01, 0.122E+00]  d Energy = 0.7120039E-01-0.249E-03
 d Force =-0.2440026E+00[-0.494E+00, 0.614E-02]  d Ewald  =-0.2439133E+00-0.893E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0857


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.982995    1.010798
  FORCE total and by dimension   17.507527    2.939526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.503223  see above
  kinetic energy EKIN   =        11.170457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.332767 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3358: real time      0.3713
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135956.05 KBytes
  max/ min on nodes  :       6977.70       4331.26

    ORTHCH:  cpu time      0.3390: real time      0.3410
     LOOP+:  cpu time     11.2734: real time     11.4089


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.8433: real time      3.8737
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9739: real time      4.0055

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6404834E-01  (-0.3023209E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0724104 magnetization 

  free energy =  -0.180056723884E+04  energy without entropy=  -0.180056723808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3476: real time      0.3500
  RMM-DIIS:  cpu time      1.2275: real time      1.2371
    ORTHCH:  cpu time      0.1348: real time      0.1355
       DOS:  cpu time      0.0054: real time      0.0054
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8438: real time      1.8574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655418E-02  (-0.1720487E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0733040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6790
  0.6790

  free energy =  -0.180056889426E+04  energy without entropy=  -0.180056889346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3459: real time      0.3482
  RMM-DIIS:  cpu time      1.4384: real time      1.4496
    ORTHCH:  cpu time      0.1386: real time      0.1393
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0535: real time      2.0688

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4550311E-03  (-0.4476438E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0737611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531  0.6531

  free energy =  -0.180056934929E+04  energy without entropy=  -0.180056934851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3480: real time      0.3505
  RMM-DIIS:  cpu time      0.9873: real time      1.0011
    ORTHCH:  cpu time      0.1410: real time      0.1418
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5655

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3634433E-04  (-0.4783533E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0737611 magnetization 

  free energy =  -0.180056938563E+04  energy without entropy=  -0.180056938487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6785: real time      0.6829
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56938563 eV

  energy  without entropy=    -1800.56938487  energy(sigma->0) =    -1800.56938525
 
 d Force = 0.6591720E-01[ 0.130E-01, 0.119E+00]  d Energy = 0.6616219E-01-0.245E-03
 d Force =-0.3483935E+00[-0.606E+00,-0.911E-01]  d Ewald  =-0.3483031E+00-0.904E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0853


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.084273    1.002444
  FORCE total and by dimension   17.362845    3.044995
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.569386  see above
  kinetic energy EKIN   =        11.236034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.333351 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.3362: real time      0.3730
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135958.69 KBytes
  max/ min on nodes  :       6978.59       4328.69

    ORTHCH:  cpu time      0.3367: real time      0.3388
     LOOP+:  cpu time     11.1220: real time     11.2576


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.7713: real time      3.7987
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.9036: real time      3.9319

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5379154E-01  (-0.2873985E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0707852 magnetization 

  free energy =  -0.180062314083E+04  energy without entropy=  -0.180062314026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0865
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3448: real time      0.3472
  RMM-DIIS:  cpu time      1.2026: real time      1.2120
    ORTHCH:  cpu time      0.1392: real time      0.1399
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8433: real time      1.8567

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591859E-02  (-0.1670910E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0716205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180062473269E+04  energy without entropy=  -0.180062473211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3469: real time      0.3493
  RMM-DIIS:  cpu time      1.4475: real time      1.4588
    ORTHCH:  cpu time      0.1368: real time      0.1376
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0764: real time      0.0768
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0842: real time      2.0996

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4130120E-03  (-0.4073498E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0720756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636  0.6636

  free energy =  -0.180062514570E+04  energy without entropy=  -0.180062514513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.4263: real time      0.4288
  RMM-DIIS:  cpu time      0.9907: real time      1.0044
    ORTHCH:  cpu time      0.1415: real time      0.1422
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6463

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3093488E-04  (-0.4863274E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0720756 magnetization 

  free energy =  -0.180062517664E+04  energy without entropy=  -0.180062517607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0555: real time      0.0559
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.7204: real time      0.7252
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0684: real time      0.0686
    MIXING:  cpu time      0.0011: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62517664 eV

  energy  without entropy=    -1800.62517607  energy(sigma->0) =    -1800.62517635
 
 d Force = 0.5548568E-01[ 0.126E-02, 0.110E+00]  d Energy = 0.5579100E-01-0.305E-03
 d Force =-0.4653142E+00[-0.729E+00,-0.202E+00]  d Ewald  =-0.4652189E+00-0.953E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0858


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.145604    0.995167
  FORCE total and by dimension   17.236797    3.107767
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.625177  see above
  kinetic energy EKIN   =        11.291227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.333950 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.3350: real time      0.3784
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135956.73 KBytes
  max/ min on nodes  :       6978.75       4329.98

    ORTHCH:  cpu time      0.3370: real time      0.3389
     LOOP+:  cpu time     11.2198: real time     11.3611


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.8638: real time      3.8905
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9939: real time      4.0215

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3840829E-01  (-0.2910862E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0692659 magnetization 

  free energy =  -0.180066355399E+04  energy without entropy=  -0.180066355352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3497: real time      0.3521
  RMM-DIIS:  cpu time      1.2406: real time      1.2496
    ORTHCH:  cpu time      0.1523: real time      0.1531
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8743: real time      1.8892

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1678682E-02  (-0.1753636E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0702226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.180066523267E+04  energy without entropy=  -0.180066523217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3448: real time      0.3470
  RMM-DIIS:  cpu time      1.4323: real time      1.4434
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0450: real time      2.0599

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4624930E-03  (-0.4588632E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0706481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6664
  0.6664  0.6664

  free energy =  -0.180066569516E+04  energy without entropy=  -0.180066569467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0636
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.0039: real time      1.0118
    ORTHCH:  cpu time      0.1397: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5647: real time      1.5796

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3140748E-04  (-0.5009562E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0706481 magnetization 

  free energy =  -0.180066572657E+04  energy without entropy=  -0.180066572609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6806: real time      0.6850
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66572657 eV

  energy  without entropy=    -1800.66572609  energy(sigma->0) =    -1800.66572633
 
 d Force = 0.4026025E-01[-0.151E-01, 0.957E-01]  d Energy = 0.4054994E-01-0.290E-03
 d Force =-0.5899383E+00[-0.859E+00,-0.321E+00]  d Ewald  =-0.5898516E+00-0.866E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0796


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.161883    0.989430
  FORCE total and by dimension   17.137422    3.124897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.665727  see above
  kinetic energy EKIN   =        11.331257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.334469 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.617
 mean temperature <T/S>/<1/S>  :   286.617

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.3492: real time      0.3712
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135960.95 KBytes
  max/ min on nodes  :       6977.20       4327.98

    ORTHCH:  cpu time      0.3354: real time      0.3372
     LOOP+:  cpu time     11.1954: real time     11.3017


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.9012: real time      3.9292
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.0295: real time      4.0586

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1963402E-01  (-0.2573252E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0683188 magnetization 

  free energy =  -0.180068532918E+04  energy without entropy=  -0.180068532869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3487: real time      0.3509
  RMM-DIIS:  cpu time      1.1945: real time      1.2037
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8339: real time      1.8469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1580625E-02  (-0.1684169E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0691939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.180068690981E+04  energy without entropy=  -0.180068690931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3474: real time      0.3499
  RMM-DIIS:  cpu time      1.4322: real time      1.4439
    ORTHCH:  cpu time      0.1393: real time      0.1402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0499: real time      2.0658

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4478561E-03  (-0.4479597E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0696519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7331
  0.7331  0.7331

  free energy =  -0.180068735766E+04  energy without entropy=  -0.180068735717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3479: real time      0.3502
  RMM-DIIS:  cpu time      1.0102: real time      1.0185
    ORTHCH:  cpu time      0.1403: real time      0.1410
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5717: real time      1.5836

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2179122E-04  (-0.5136398E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0696519 magnetization 

  free energy =  -0.180068737945E+04  energy without entropy=  -0.180068737897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6765: real time      0.6808
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.68737945 eV

  energy  without entropy=    -1800.68737897  energy(sigma->0) =    -1800.68737921
 
 d Force = 0.2139166E-01[-0.346E-01, 0.774E-01]  d Energy = 0.2165288E-01-0.261E-03
 d Force =-0.7159584E+00[-0.988E+00,-0.443E+00]  d Ewald  =-0.7158720E+00-0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.130610    0.985636
  FORCE total and by dimension   17.071719    3.093368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.687379  see above
  kinetic energy EKIN   =        11.352498
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.334881 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.3297: real time      0.3823
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135971.75 KBytes
  max/ min on nodes  :       6975.50       4329.69

    ORTHCH:  cpu time      0.3374: real time      0.3399
     LOOP+:  cpu time     11.1813: real time     11.3169


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.9159: real time      3.9438
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.0433: real time      4.0721

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1434340E-02  (-0.2783261E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0680430 magnetization 

  free energy =  -0.180068592332E+04  energy without entropy=  -0.180068592271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3471: real time      0.3493
  RMM-DIIS:  cpu time      1.2017: real time      1.2109
    ORTHCH:  cpu time      0.1373: real time      0.1380
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8182: real time      1.8312

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1522775E-02  (-0.1630789E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0687044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.180068744610E+04  energy without entropy=  -0.180068744544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.3794: real time      0.3819
  RMM-DIIS:  cpu time      1.4253: real time      1.4361
    ORTHCH:  cpu time      0.1756: real time      0.1764
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1113: real time      2.1262

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3968309E-03  (-0.3942681E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0690041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  0.7799  0.7799

  free energy =  -0.180068784293E+04  energy without entropy=  -0.180068784228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0839
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3802: real time      0.3829
  RMM-DIIS:  cpu time      1.0127: real time      1.0203
    ORTHCH:  cpu time      0.1375: real time      0.1381
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6387

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2352793E-04  (-0.4973822E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0690041 magnetization 

  free energy =  -0.180068786646E+04  energy without entropy=  -0.180068786584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0569: real time      0.0572
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6810: real time      0.6852
    FORCOR:  cpu time      0.1013: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.68786646 eV

  energy  without entropy=    -1800.68786584  energy(sigma->0) =    -1800.68786615
 
 d Force = 0.2241655E-03[-0.563E-01, 0.567E-01]  d Energy = 0.4870023E-03-0.263E-03
 d Force =-0.8363157E+00[-0.111E+01,-0.562E+00]  d Ewald  =-0.8362438E+00-0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0780


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.051327    0.983923
  FORCE total and by dimension   17.042040    3.013034
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.687866  see above
  kinetic energy EKIN   =        11.352654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335213 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.3471: real time      0.3600
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135973.33 KBytes
  max/ min on nodes  :       6975.84       4330.81

    ORTHCH:  cpu time      0.3387: real time      0.3410
     LOOP+:  cpu time     11.3203: real time     11.4354


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8567: real time      3.8836
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.9885: real time      4.0163

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2369241E-01  (-0.2269541E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0678767 magnetization 

  free energy =  -0.180066415052E+04  energy without entropy=  -0.180066414950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3436: real time      0.3459
  RMM-DIIS:  cpu time      1.2257: real time      1.2350
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8387: real time      1.8531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1417844E-02  (-0.1502928E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0685334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.180066556836E+04  energy without entropy=  -0.180066556732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3407: real time      0.3429
  RMM-DIIS:  cpu time      1.4299: real time      1.4413
    ORTHCH:  cpu time      0.1938: real time      0.1947
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0731: real time      0.0734
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1103: real time      2.1257

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3746050E-03  (-0.3707355E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0689829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6786
  0.6786  0.6786

  free energy =  -0.180066594297E+04  energy without entropy=  -0.180066594193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.4062: real time      0.4257
  RMM-DIIS:  cpu time      1.0056: real time      1.0293
    ORTHCH:  cpu time      0.1379: real time      0.1386
       DOS:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6673

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2677136E-04  (-0.4408228E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0689829 magnetization 

  free energy =  -0.180066596974E+04  energy without entropy=  -0.180066596872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0569
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6777: real time      0.6822
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66596974 eV

  energy  without entropy=    -1800.66596872  energy(sigma->0) =    -1800.66596923
 
 d Force =-0.2216954E-01[-0.789E-01, 0.345E-01]  d Energy =-0.2189672E-01-0.273E-03
 d Force =-0.9435268E+00[-0.122E+01,-0.669E+00]  d Ewald  =-0.9434536E+00-0.732E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.926230    0.984441
  FORCE total and by dimension   17.051011    2.886870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.665970  see above
  kinetic energy EKIN   =        11.330503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335467 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.3288: real time      0.3952
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.27 KBytes
  max/ min on nodes  :       6975.93       4330.14

    ORTHCH:  cpu time      0.3328: real time      0.3349
     LOOP+:  cpu time     11.2519: real time     11.4327


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.7413: real time      3.7669
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.8693: real time      3.8957

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4587051E-01  (-0.2497471E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0688889 magnetization 

  free energy =  -0.180062007245E+04  energy without entropy=  -0.180062007040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3492: real time      0.3514
  RMM-DIIS:  cpu time      1.1994: real time      1.2083
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8191: real time      1.8319

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1478401E-02  (-0.1557852E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0690870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  0.6848

  free energy =  -0.180062155086E+04  energy without entropy=  -0.180062154875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3498: real time      0.3522
  RMM-DIIS:  cpu time      1.4347: real time      1.4458
    ORTHCH:  cpu time      0.1555: real time      0.1562
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0715: real time      2.0865

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3927933E-03  (-0.3877048E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0691957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527  0.6527

  free energy =  -0.180062194365E+04  energy without entropy=  -0.180062194157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0842
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3478: real time      0.3501
  RMM-DIIS:  cpu time      0.9816: real time      0.9893
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.5648: real time      1.5762

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3129880E-04  (-0.4447817E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0691957 magnetization 

  free energy =  -0.180062197495E+04  energy without entropy=  -0.180062197290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6814: real time      0.6857
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.62197495 eV

  energy  without entropy=    -1800.62197290  energy(sigma->0) =    -1800.62197392
 
 d Force =-0.4428192E-01[-0.101E+00, 0.121E-01]  d Energy =-0.4399479E-01-0.287E-03
 d Force =-0.1030275E+01[-0.130E+01,-0.758E+00]  d Ewald  =-0.1030215E+01-0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0797


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.760975    0.987101
  FORCE total and by dimension   17.097092    2.719608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.621975  see above
  kinetic energy EKIN   =        11.286322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335653 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.3964: real time      0.4428
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135959.40 KBytes
  max/ min on nodes  :       6973.20       4328.29

    ORTHCH:  cpu time      0.3413: real time      0.3435
     LOOP+:  cpu time     11.0989: real time     11.2249


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1012: real time      0.1019
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.7988: real time      3.8273
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0553: real time      0.0557
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.9694: real time      3.9990

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.6634410E-01  (-0.2653342E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0697231 magnetization 

  free energy =  -0.180055559955E+04  energy without entropy=  -0.180055559483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3486: real time      0.3517
  RMM-DIIS:  cpu time      1.1941: real time      1.2037
    ORTHCH:  cpu time      0.1384: real time      0.1392
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8131: real time      1.8275

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1500349E-02  (-0.1589451E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0699294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  0.6917

  free energy =  -0.180055709990E+04  energy without entropy=  -0.180055709513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3520: real time      0.3544
  RMM-DIIS:  cpu time      1.4300: real time      1.4418
    ORTHCH:  cpu time      0.1368: real time      0.1376
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0514: real time      2.0672

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3896408E-03  (-0.3853942E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0701387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734  0.6734

  free energy =  -0.180055748954E+04  energy without entropy=  -0.180055748481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0830
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3483: real time      0.3507
  RMM-DIIS:  cpu time      1.0515: real time      1.0600
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6471

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3078582E-04  (-0.4656071E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0701387 magnetization 

  free energy =  -0.180055752033E+04  energy without entropy=  -0.180055751564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6770: real time      0.6816
    FORCOR:  cpu time      0.1006: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.55752033 eV

  energy  without entropy=    -1800.55751564  energy(sigma->0) =    -1800.55751798
 
 d Force =-0.6472523E-01[-0.121E+00,-0.888E-02]  d Energy =-0.6445462E-01-0.271E-03
 d Force =-0.1089762E+01[-0.136E+01,-0.821E+00]  d Ewald  =-0.1089703E+01-0.593E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.555462    0.991462
  FORCE total and by dimension   17.172618    2.512238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.557520  see above
  kinetic energy EKIN   =        11.221770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335750 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.3463: real time      0.3597
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135957.84 KBytes
  max/ min on nodes  :       6974.05       4326.38

    ORTHCH:  cpu time      0.3382: real time      0.3403
     LOOP+:  cpu time     11.1583: real time     11.2781


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.8043: real time      3.8328
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time      0.0677: real time      0.0688
    MIXING:  cpu time      0.0027: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      3.9529: real time      3.9835

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8412362E-01  (-0.2521117E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0714166 magnetization 

  free energy =  -0.180047336592E+04  energy without entropy=  -0.180047335449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0644
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.5046: real time      0.5085
  RMM-DIIS:  cpu time      1.2007: real time      1.2104
    ORTHCH:  cpu time      0.1366: real time      0.1373
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.0576: real time      0.0578
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9811: real time      1.9963

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1525270E-02  (-0.1611056E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0713027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.180047489119E+04  energy without entropy=  -0.180047487941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.3497: real time      0.3522
  RMM-DIIS:  cpu time      1.4283: real time      1.4401
    ORTHCH:  cpu time      0.1384: real time      0.1391
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0488: real time      2.0647

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3908343E-03  (-0.3872990E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0712631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803  0.6803

  free energy =  -0.180047528203E+04  energy without entropy=  -0.180047527029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.2583: real time      0.2593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3476: real time      0.3500
  RMM-DIIS:  cpu time      0.9752: real time      0.9894
    ORTHCH:  cpu time      0.1399: real time      0.1406
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.7328: real time      1.7511

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2793845E-04  (-0.4640410E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0712631 magnetization 

  free energy =  -0.180047530997E+04  energy without entropy=  -0.180047529841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6762: real time      0.6805
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47530997 eV

  energy  without entropy=    -1800.47529841  energy(sigma->0) =    -1800.47530419
 
 d Force =-0.8250777E-01[-0.138E+00,-0.274E-01]  d Energy =-0.8221036E-01-0.297E-03
 d Force =-0.1116794E+01[-0.138E+01,-0.854E+00]  d Ewald  =-0.1116736E+01-0.585E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.658645    0.997398
  FORCE total and by dimension   17.275434    2.419319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.475310  see above
  kinetic energy EKIN   =        11.139496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335814 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.3323: real time      0.3796
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135955.73 KBytes
  max/ min on nodes  :       6973.06       4326.09

    ORTHCH:  cpu time      0.3379: real time      0.3401
     LOOP+:  cpu time     11.4140: real time     11.5550


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      3.8455: real time      3.8745
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.9763: real time      4.0064

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9841216E-01  (-0.2668409E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0726207 magnetization 

  free energy =  -0.180037686987E+04  energy without entropy=  -0.180037684154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3412: real time      0.3436
  RMM-DIIS:  cpu time      1.2020: real time      1.2108
    ORTHCH:  cpu time      0.1393: real time      0.1400
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8114: real time      1.8243

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1682510E-02  (-0.1776522E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0728416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  0.6045

  free energy =  -0.180037855238E+04  energy without entropy=  -0.180037852382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3493: real time      0.3516
  RMM-DIIS:  cpu time      1.4659: real time      1.4795
    ORTHCH:  cpu time      0.1382: real time      0.1390
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0849: real time      2.1025

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4571861E-03  (-0.4561927E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0730836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866  0.6866

  free energy =  -0.180037900957E+04  energy without entropy=  -0.180037898101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3468: real time      0.3492
  RMM-DIIS:  cpu time      1.0291: real time      1.0420
    ORTHCH:  cpu time      0.1394: real time      0.1401
       DOS:  cpu time      0.0109: real time      0.0109
    --------------------------------------------
      LOOP:  cpu time      1.5957: real time      1.6123

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2601130E-04  (-0.5017069E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0730836 magnetization 

  free energy =  -0.180037903558E+04  energy without entropy=  -0.180037900728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0651: real time      0.0654
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6958: real time      0.7002
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.37903558 eV

  energy  without entropy=    -1800.37900728  energy(sigma->0) =    -1800.37902143
 
 d Force =-0.9658879E-01[-0.151E+00,-0.426E-01]  d Energy =-0.9627439E-01-0.314E-03
 d Force =-0.1107369E+01[-0.136E+01,-0.851E+00]  d Ewald  =-0.1107320E+01-0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.807752    1.004444
  FORCE total and by dimension   17.397475    2.549131
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.379036  see above
  kinetic energy EKIN   =        11.043185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335851 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.4851: real time      0.5297
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135960.56 KBytes
  max/ min on nodes  :       6975.41       4327.03

    ORTHCH:  cpu time      1.7012: real time      2.2504
     LOOP+:  cpu time     12.7146: real time     13.3959


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.8756: real time      3.9033
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      4.0089: real time      4.0375

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1080956E+00  (-0.3333676E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0756003 magnetization 

  free energy =  -0.180027091401E+04  energy without entropy=  -0.180027084793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3507: real time      0.3530
  RMM-DIIS:  cpu time      1.1962: real time      1.2063
    ORTHCH:  cpu time      0.1428: real time      0.1437
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8194: real time      1.8335

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1662755E-02  (-0.1775222E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0751917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  0.6164

  free energy =  -0.180027257677E+04  energy without entropy=  -0.180027250910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.3337
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3392: real time      0.3416
  RMM-DIIS:  cpu time      1.4263: real time      1.4379
    ORTHCH:  cpu time      0.1391: real time      0.1398
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.0543: real time      2.3237

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4375317E-03  (-0.4353194E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0749771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  0.7632  0.7632

  free energy =  -0.180027301430E+04  energy without entropy=  -0.180027294700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.3474: real time      0.3497
  RMM-DIIS:  cpu time      1.0598: real time      1.0721
    ORTHCH:  cpu time      0.1402: real time      0.1410
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6208: real time      1.6368

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2433563E-04  (-0.5273217E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0749771 magnetization 

  free energy =  -0.180027303864E+04  energy without entropy=  -0.180027297241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6772: real time      0.6815
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27303864 eV

  energy  without entropy=    -1800.27297241  energy(sigma->0) =    -1800.27300552
 
 d Force =-0.1062523E+00[-0.159E+00,-0.534E-01]  d Energy =-0.1059969E+00-0.255E-03
 d Force =-0.1059442E+01[-0.131E+01,-0.811E+00]  d Ewald  =-0.1059384E+01-0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.895090    1.012044
  FORCE total and by dimension   17.529118    2.619820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.273039  see above
  kinetic energy EKIN   =        10.937234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335805 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.3438: real time      0.3584
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.27 KBytes
  max/ min on nodes  :       6977.79       4326.90

    ORTHCH:  cpu time      0.3391: real time      0.3412
     LOOP+:  cpu time     11.2151: real time     11.5703


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.7529: real time      3.7798
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.8814: real time      3.9093

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1129076E+00  (-0.2547519E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0772920 magnetization 

  free energy =  -0.180016010666E+04  energy without entropy=  -0.180015996364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.3449: real time      0.3473
  RMM-DIIS:  cpu time      1.1915: real time      1.2045
    ORTHCH:  cpu time      0.1398: real time      0.1405
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8075: real time      1.8245

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1540615E-02  (-0.1654409E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0773218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  0.6201

  free energy =  -0.180016164728E+04  energy without entropy=  -0.180016150661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3485: real time      0.3508
  RMM-DIIS:  cpu time      1.4233: real time      1.4343
    ORTHCH:  cpu time      0.1406: real time      0.1413
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0415: real time      2.0564

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4375153E-03  (-0.4369776E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0775556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497  0.7497

  free energy =  -0.180016208479E+04  energy without entropy=  -0.180016194447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3483: real time      0.3507
  RMM-DIIS:  cpu time      1.0113: real time      1.0194
    ORTHCH:  cpu time      0.1347: real time      0.1354
       DOS:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.5719: real time      1.5842

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2285243E-04  (-0.4952526E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0775556 magnetization 

  free energy =  -0.180016210765E+04  energy without entropy=  -0.180016196702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0555
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6778: real time      0.6823
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16210765 eV

  energy  without entropy=    -1800.16196702  energy(sigma->0) =    -1800.16203733
 
 d Force =-0.1111917E+00[-0.163E+00,-0.595E-01]  d Energy =-0.1109310E+00-0.261E-03
 d Force =-0.9729453E+00[-0.121E+01,-0.732E+00]  d Ewald  =-0.9728915E+00-0.538E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.916821    1.019867
  FORCE total and by dimension   17.664616    2.627062
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.162108  see above
  kinetic energy EKIN   =        10.826350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335758 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3278: real time      0.4035
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135946.65 KBytes
  max/ min on nodes  :       6977.55       4330.09

    ORTHCH:  cpu time      0.3356: real time      0.3377
     LOOP+:  cpu time     11.0133: real time     11.1932


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.9652: real time      3.9909
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.0962: real time      4.1229

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1130333E+00  (-0.2529869E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0805199 magnetization 

  free energy =  -0.180004905145E+04  energy without entropy=  -0.180004878639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.3509: real time      0.3531
  RMM-DIIS:  cpu time      1.2882: real time      1.2999
    ORTHCH:  cpu time      0.1397: real time      0.1404
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.9090: real time      1.9243

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1545240E-02  (-0.1634416E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0801705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.180005059669E+04  energy without entropy=  -0.180005032911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3516
  RMM-DIIS:  cpu time      1.4396: real time      1.4504
    ORTHCH:  cpu time      0.1388: real time      0.1397
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.0579: real time      2.0727

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4413532E-03  (-0.4388681E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0800365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.180005103805E+04  energy without entropy=  -0.180005077077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.3494: real time      0.3517
  RMM-DIIS:  cpu time      0.9919: real time      0.9993
    ORTHCH:  cpu time      0.1915: real time      0.1924
       DOS:  cpu time      0.0090: real time      0.0091
    --------------------------------------------
      LOOP:  cpu time      1.6126: real time      1.6238

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2835053E-04  (-0.4803627E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0800365 magnetization 

  free energy =  -0.180005106640E+04  energy without entropy=  -0.180005080051E+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 -13.0484       2 -13.3885       3 -13.2460       4 -13.2878       5 -13.4689
       6 -13.2236       7 -13.1195       8 -13.3799       9 -13.2068      10 -13.1633
      11 -13.2377      12 -13.2608      13 -12.9483      14 -13.2730      15 -13.1681
      16 -12.5355      17 -13.2712      18 -13.0423      19 -12.9147      20 -13.5808
      21 -13.2257      22 -13.5604      23 -14.0464      24 -13.2844      25 -13.3601
      26 -13.7250      27 -13.2007      28 -12.9542      29 -13.2845      30 -13.1594
      31 -12.1349      32 -12.8240      33 -12.9579      34 -14.1057      35 -12.9578
      36 -12.8357      37 -13.2844      38 -13.8263      39 -13.1804      40 -13.4424
      41 -13.6903      42 -13.2389      43 -13.0612      44 -13.1758      45 -13.0871
      46 -12.9693      47 -12.9367      48 -13.0791      49 -12.4644      50 -13.0159
      51 -12.9532      52 -12.6516      53 -13.2668      54 -13.1929      55 -13.3651
      56 -13.9929      57 -13.1831      58 -13.2147      59 -13.1792      60 -13.3312
      61 -13.1111      62 -13.1678      63 -13.3182      64 -13.0443      65 -13.1388
      66 -13.2246      67 -12.9418      68 -13.1295      69 -13.1063      70 -12.9386
      71 -13.2643      72 -13.1723      73 -13.1753      74 -13.1240      75 -13.2578
      76 -13.0026      77 -13.2702      78 -13.3059      79 -13.0380      80 -13.3947
      81 -13.3873      82 -13.2094      83 -13.6094      84 -13.2862      85 -13.0129
      86 -13.1915      87 -13.2344      88 -13.0090      89 -13.0589      90 -13.2420
      91 -12.7954      92 -12.8474      93 -13.1254      94 -12.4387      95 -12.6414
      96 -13.1552      97 -13.5526      98 -15.0035      99 -13.4802     100 -13.4474
     101 -14.0412     102 -13.4442     103 -13.0307     104 -13.0870     105 -13.2007
     106 -12.8678     107 -12.8907     108 -12.9697     109 -12.0908     110 -12.3739
     111 -13.1194     112 -12.7525     113 -13.2135     114 -13.2150     115 -13.4581
     116 -13.9632     117 -13.4088     118 -13.3121     119 -13.3130     120 -13.2792
     121 -12.9498     122 -13.1484     123 -13.2554     124 -12.9757     125 -12.9946
     126 -13.0465     127 -12.9507     128 -13.2447     129 -13.0933     130 -13.1337
     131 -13.2927     132 -13.2409     133 -13.2576     134 -13.2433     135 -13.2668
     136 -13.1648     137 -13.2048     138 -13.2689     139 -13.1284     140 -13.2080
     141 -13.1857     142 -12.9279     143 -12.9998     144 -13.2874     145 -13.1542
     146 -13.0226     147 -13.1315     148 -13.2015     149 -12.9627     150 -13.2965
     151 -64.4796     152 -64.6038     153 -64.8023     154 -64.4635     155 -64.8420
     156 -64.7493     157 -64.3058     158 -64.5887     159 -64.7316     160 -64.4505
     161 -64.2657     162 -64.5136     163 -64.3901     164 -64.5434     165 -64.4717
     166 -64.1497     167 -64.2961     168 -64.5635     169 -64.3408     170 -64.7188
     171 -64.7238     172 -64.7326     173 -65.4543     174 -64.8394     175 -64.5919
     176 -64.8047     177 -64.8697     178 -64.4093     179 -64.3323     180 -64.5434
     181 -64.0016     182 -64.0666     183 -64.3263     184 -63.9522     185 -62.9988
     186 -64.4461     187 -64.6005     188 -65.3090     189 -64.9931     190 -64.7191
     191 -64.9954     192 -64.9190     193 -64.4432     194 -64.3552     195 -64.5163
     196 -64.2989     197 -64.3604     198 -64.2961     199 -64.1620     200 -64.2769
     201 -64.4421     202 -64.2484     203 -64.5672     204 -64.5191     205 -64.6200
     206 -65.2673     207 -65.0609     208 -64.5301     209 -64.4782     210 -64.5513
     211 -64.5402     212 -64.5288     213 -64.5898     214 -64.3513     215 -64.2990
     216 -64.2167     217 -64.4363     218 -64.4027     219 -64.5384     220 -64.6809
     221 -64.3177     222 -64.5133     223 -64.6149     224 -64.3379     225 -64.5620
     226 -64.0707     227 -64.6433     228 -64.6402     229 -64.4466     230 -65.0818
     231 -64.6921     232 -64.6400     233 -65.0473     234 -64.5068     235 -64.5630
     236 -64.8438     237 -64.5434     238 -64.3235     239 -64.6592     240 -64.6222
     241 -63.9580     242 -64.4171     243 -64.3108     244 -63.2241     245 -64.5203
     246 -64.5001     247 -65.0258     248 -65.1805     249 -64.8729     250 -64.9529
     251 -65.3401     252 -64.7697     253 -64.5165     254 -64.7932     255 -64.4141
     256 -64.2994     257 -64.3365     258 -64.2389     259 -62.5932     260 -64.0281
     261 -64.3733     262 -63.2767     263 -64.4120     264 -64.4655     265 -64.7719
     266 -65.3324     267 -64.5884     268 -64.6672     269 -64.6265     270 -64.6052
     271 -64.4207     272 -64.5240     273 -64.7453     274 -64.2374     275 -64.4332
     276 -64.4907     277 -64.3395     278 -64.5467     279 -64.5812     280 -64.2276
     281 -65.0473     282 -64.6754     283 -64.5819     284 -64.6601     285 -64.5946
     286 -64.5084     287 -64.5680     288 -64.6519     289 -64.4922     290 -64.7256
     291 -64.6689     292 -64.3658     293 -64.5939     294 -64.5360     295 -64.4092
     296 -64.4387     297 -64.5104     298 -64.4042     299 -64.4074     300 -64.4098
 
 
 
 E-fermi :   4.2230     XC(G=0): -10.7299     alpha+bet :-10.7496

 Fermi energy:         4.2229773488

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.3803      2.00000
      2     -12.9016      2.00000
      3     -12.8156      2.00000
      4     -12.7149      2.00000
      5     -12.6555      2.00000
      6     -12.5627      2.00000
      7     -12.4781      2.00000
      8     -12.4024      2.00000
      9     -12.3851      2.00000
     10     -12.3519      2.00000
     11     -12.3130      2.00000
     12     -12.2604      2.00000
     13     -12.2043      2.00000
     14     -12.1540      2.00000
     15     -12.1488      2.00000
     16     -12.0788      2.00000
     17     -12.0354      2.00000
     18     -12.0042      2.00000
     19     -11.9487      2.00000
     20     -11.9135      2.00000
     21     -11.8639      2.00000
     22     -11.8563      2.00000
     23     -11.7893      2.00000
     24     -11.7493      2.00000
     25     -11.7027      2.00000
     26     -11.6608      2.00000
     27     -11.6133      2.00000
     28     -11.5898      2.00000
     29     -11.5542      2.00000
     30     -11.5096      2.00000
     31     -11.4682      2.00000
     32     -11.4299      2.00000
     33     -11.4257      2.00000
     34     -11.3972      2.00000
     35     -11.3816      2.00000
     36     -11.3429      2.00000
     37     -11.3223      2.00000
     38     -11.3155      2.00000
     39     -11.2957      2.00000
     40     -11.2786      2.00000
     41     -11.2645      2.00000
     42     -11.2542      2.00000
     43     -11.2322      2.00000
     44     -11.2249      2.00000
     45     -11.2173      2.00000
     46     -11.2080      2.00000
     47     -11.2017      2.00000
     48     -11.1950      2.00000
     49     -11.1779      2.00000
     50     -11.1448      2.00000
     51     -11.1412      2.00000
     52     -11.1115      2.00000
     53     -11.0954      2.00000
     54     -11.0863      2.00000
     55     -11.0703      2.00000
     56     -11.0483      2.00000
     57     -11.0156      2.00000
     58     -11.0139      2.00000
     59     -11.0078      2.00000
     60     -10.9787      2.00000
     61     -10.9605      2.00000
     62     -10.9444      2.00000
     63     -10.9393      2.00000
     64     -10.9196      2.00000
     65     -10.9061      2.00000
     66     -10.8830      2.00000
     67     -10.8733      2.00000
     68     -10.8622      2.00000
     69     -10.8401      2.00000
     70     -10.8126      2.00000
     71     -10.7974      2.00000
     72     -10.7624      2.00000
     73     -10.7443      2.00000
     74     -10.7175      2.00000
     75     -10.7120      2.00000
     76     -10.6957      2.00000
     77     -10.6763      2.00000
     78     -10.6594      2.00000
     79     -10.6470      2.00000
     80     -10.6412      2.00000
     81     -10.6127      2.00000
     82     -10.5897      2.00000
     83     -10.5870      2.00000
     84     -10.5684      2.00000
     85     -10.5622      2.00000
     86     -10.5462      2.00000
     87     -10.5348      2.00000
     88     -10.5170      2.00000
     89     -10.4997      2.00000
     90     -10.4953      2.00000
     91     -10.4760      2.00000
     92     -10.4664      2.00000
     93     -10.4533      2.00000
     94     -10.4417      2.00000
     95     -10.4282      2.00000
     96     -10.4234      2.00000
     97     -10.4205      2.00000
     98     -10.3912      2.00000
     99     -10.3843      2.00000
    100     -10.3772      2.00000
    101     -10.3682      2.00000
    102     -10.3517      2.00000
    103     -10.3508      2.00000
    104     -10.3463      2.00000
    105     -10.3343      2.00000
    106     -10.3239      2.00000
    107     -10.3180      2.00000
    108     -10.2963      2.00000
    109     -10.2741      2.00000
    110     -10.2698      2.00000
    111     -10.2538      2.00000
    112     -10.2448      2.00000
    113     -10.2361      2.00000
    114     -10.2291      2.00000
    115     -10.2161      2.00000
    116     -10.2067      2.00000
    117     -10.1968      2.00000
    118     -10.1908      2.00000
    119     -10.1630      2.00000
    120     -10.1526      2.00000
    121     -10.1375      2.00000
    122     -10.1183      2.00000
    123     -10.1054      2.00000
    124     -10.0970      2.00000
    125     -10.0862      2.00000
    126     -10.0662      2.00000
    127     -10.0481      2.00000
    128     -10.0440      2.00000
    129     -10.0268      2.00000
    130     -10.0182      2.00000
    131     -10.0065      2.00000
    132      -9.9842      2.00000
    133      -9.9804      2.00000
    134      -9.9688      2.00000
    135      -9.9526      2.00000
    136      -9.9319      2.00000
    137      -9.9211      2.00000
    138      -9.8690      2.00000
    139      -9.8553      2.00000
    140      -9.8491      2.00000
    141      -9.8282      2.00000
    142      -9.8232      2.00000
    143      -9.8114      2.00000
    144      -9.7523      2.00000
    145      -9.7470      2.00000
    146      -9.6551      2.00000
    147      -9.3879      2.00000
    148      -9.3022      2.00000
    149      -8.9241      2.00000
    150      -8.7031      2.00000
    151      -4.7684      2.00000
    152      -4.3739      2.00000
    153      -4.0635      2.00000
    154      -4.0200      2.00000
    155      -3.9524      2.00000
    156      -3.9058      2.00000
    157      -3.8415      2.00000
    158      -3.8132      2.00000
    159      -3.7760      2.00000
    160      -3.7569      2.00000
    161      -3.7400      2.00000
    162      -3.7027      2.00000
    163      -3.6854      2.00000
    164      -3.6679      2.00000
    165      -3.6393      2.00000
    166      -3.6232      2.00000
    167      -3.6082      2.00000
    168      -3.5946      2.00000
    169      -3.5755      2.00000
    170      -3.5698      2.00000
    171      -3.5354      2.00000
    172      -3.5274      2.00000
    173      -3.5106      2.00000
    174      -3.4909      2.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  5.478   6.540   0.009  -0.000   0.000   0.017  -0.000   0.001
  6.540   7.798   0.012  -0.000   0.000   0.021  -0.000   0.001
  0.009   0.012   1.268  -0.001  -0.001   2.119  -0.002  -0.001
 -0.000  -0.000  -0.001   1.269   0.000  -0.002   2.121   0.000
  0.000   0.000  -0.001   0.000   1.273  -0.001   0.000   2.128
  0.017   0.021   2.119  -0.002  -0.001   3.557  -0.003  -0.002
 -0.000  -0.000  -0.002   2.121   0.000  -0.003   3.560  -0.000
  0.001   0.001  -0.001   0.000   2.128  -0.002  -0.000   3.572
 -0.002  -0.003  -0.000   0.000   0.010  -0.000   0.001   0.017
 -0.003  -0.004  -0.002   0.005   0.000  -0.004   0.008   0.001
 -0.002  -0.002  -0.003   0.002   0.001  -0.006   0.004   0.001
 -0.000  -0.000   0.000  -0.000  -0.004   0.001  -0.000  -0.007
  0.007   0.009  -0.000  -0.001  -0.001  -0.001  -0.002  -0.002
 total augmentation occupancy for first ion, spin component:           1
  7.225  -3.692   0.444  -0.120  -0.161  -0.152   0.044   0.058  -0.009  -0.050  -0.071   0.015   0.029
 -3.692   2.057  -0.294   0.052   0.096   0.096  -0.024  -0.034   0.007   0.032   0.029  -0.007  -0.023
  0.444  -0.294   3.772  -0.165  -0.021  -1.027   0.054   0.005  -0.001  -0.274  -0.041   0.009   0.380
 -0.120   0.052  -0.165   3.324   0.067   0.054  -0.905  -0.019   0.006   0.033   0.449  -0.022  -0.001
 -0.161   0.096  -0.021   0.067   3.911   0.005  -0.019  -1.075   0.503   0.009   0.006  -0.291  -0.046
 -0.152   0.096  -1.027   0.054   0.005   0.296  -0.018  -0.002  -0.001   0.072   0.012  -0.002  -0.099
  0.044  -0.024   0.054  -0.905  -0.019  -0.018   0.259   0.006  -0.002  -0.010  -0.118   0.006   0.002
  0.058  -0.034   0.005  -0.019  -1.075  -0.002   0.006   0.313  -0.134  -0.002  -0.003   0.078   0.013
 -0.009   0.007  -0.001   0.006   0.503  -0.001  -0.002  -0.134   0.135   0.002   0.000  -0.048  -0.004
 -0.050   0.032  -0.274   0.033   0.009   0.072  -0.010  -0.002   0.002   0.072   0.001  -0.001  -0.034
 -0.071   0.029  -0.041   0.449   0.006   0.012  -0.118  -0.003   0.000   0.001   0.140  -0.002  -0.003
  0.015  -0.007   0.009  -0.022  -0.291  -0.002   0.006   0.078  -0.048  -0.001  -0.002   0.076   0.005
  0.029  -0.023   0.380  -0.001  -0.046  -0.099   0.002   0.013  -0.004  -0.034  -0.003   0.005   0.110


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0544
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6777: real time      0.6824
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000

 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
 -----------------------------------------------------------------------------------------------
   -.956E+00 0.115E+02 -.190E+01   0.476E+00 -.110E+02 0.164E+01   0.633E+00 -.143E+01 0.641E+00   -.359E-03 0.145E-02 -.193E-02
   0.541E+01 0.277E+01 0.616E+01   -.590E+01 -.340E+01 -.519E+01   -.105E+01 0.295E+00 -.700E+00   0.578E-03 -.825E-03 -.746E-04
   -.258E+01 0.390E-01 -.585E+01   0.220E+01 -.420E+00 0.583E+01   0.779E+00 0.210E+00 0.770E+00   0.709E-03 0.144E-02 0.153E-02
   -.310E+01 0.222E+01 -.138E+01   0.238E+01 -.239E+01 0.394E+00   0.797E+00 0.114E-01 0.108E+00   -.206E-02 0.622E-03 -.525E-03
   -.523E+00 0.695E+01 0.248E+01   -.135E+00 -.564E+01 -.184E+01   0.147E+00 -.304E+00 -.618E+00   0.564E-03 0.110E-03 -.922E-03
   0.105E+01 -.569E+00 -.611E+01   -.104E+01 0.849E+00 0.592E+01   0.359E+00 0.314E-01 0.763E+00   -.133E-02 -.115E-03 0.885E-03
   0.315E+01 -.595E+01 -.299E+01   -.295E+01 0.541E+01 0.229E+01   -.351E+00 0.731E+00 -.133E+00   -.148E-02 -.820E-04 -.276E-03
   -.383E+01 -.345E+01 -.567E+01   0.347E+01 0.357E+01 0.505E+01   0.294E+00 -.349E-02 0.510E+00   -.234E-02 0.661E-03 -.128E-02
   -.172E+01 0.447E+01 -.409E+00   0.915E+00 -.384E+01 0.899E+00   0.314E+00 -.118E+01 0.199E+00   -.790E-03 0.381E-03 0.529E-03
   0.338E+01 -.104E+02 -.317E+01   -.266E+01 0.102E+02 0.404E+01   -.612E+00 0.185E+01 0.882E+00   -.899E-03 -.944E-04 -.178E-03
   -.364E+01 -.207E+01 -.258E+01   0.311E+01 0.297E+01 0.300E+01   -.122E+00 0.174E+00 0.413E+00   -.135E-02 0.254E-02 0.113E-03
   0.469E+01 -.335E+01 0.205E+01   -.357E+01 0.285E+01 -.198E+01   -.415E+00 0.123E-01 -.539E+00   0.175E-02 -.526E-03 -.642E-03
   -.399E+01 0.145E+01 -.382E+01   0.366E+01 -.787E+00 0.283E+01   0.365E+00 -.720E+00 0.200E+00   0.233E-03 0.590E-03 0.988E-03
   0.504E+01 0.465E-01 -.284E+01   -.444E+01 -.110E+00 0.307E+01   -.763E+00 -.265E+00 0.109E+00   -.800E-03 -.437E-03 -.600E-03
   -.938E-01 -.482E+01 0.283E+01   -.153E+00 0.425E+01 -.223E+01   -.411E+00 0.102E+01 -.732E-01   0.666E-03 -.191E-02 -.214E-02
   -.571E+01 0.263E+01 0.275E+01   0.572E+01 -.213E+01 -.353E+01   -.591E+00 -.144E+01 -.705E+00   0.174E-02 -.834E-04 0.170E-02
   0.768E+00 0.372E+01 -.610E+00   -.808E+00 -.389E+01 0.215E+00   0.155E+00 -.349E+00 -.275E+00   0.204E-03 0.850E-04 -.194E-03
   0.248E+01 0.449E+01 0.200E+01   -.178E+01 -.430E+01 -.102E+01   -.783E-01 -.101E-01 -.940E+00   -.678E-03 -.128E-02 -.237E-02
   -.114E+02 0.213E+00 0.644E+01   0.975E+01 -.316E+01 -.574E+01   0.211E+01 0.386E+01 0.706E+00   -.494E-03 -.118E-02 -.333E-03
   -.215E+01 0.585E+00 0.238E+00   0.171E+01 -.157E+01 -.678E+00   0.119E+01 0.178E+01 0.946E+00   0.920E-03 -.415E-03 -.664E-03
   0.108E+02 0.454E+01 -.803E+01   -.104E+02 -.470E+01 0.853E+01   -.125E+01 -.321E+00 0.776E+00   0.667E-04 0.589E-03 0.342E-03
   0.127E+01 -.142E+02 0.654E+01   -.169E+01 0.130E+02 -.724E+01   -.227E+00 0.374E+01 0.225E+00   -.824E-03 -.265E-03 -.559E-03
   0.871E+00 -.458E+01 -.351E+00   -.762E+00 0.470E+01 0.983E+00   0.104E+01 0.842E+00 -.288E+00   -.644E-03 -.188E-02 -.794E-03
   0.217E+01 -.331E+01 -.180E+01   -.272E+01 0.397E+01 0.190E+01   0.344E-01 0.953E+00 -.529E+00   0.205E-02 0.113E-03 -.404E-03
   -.104E+01 -.552E+01 -.433E+01   0.845E+00 0.552E+01 0.408E+01   -.483E+00 0.825E+00 0.790E+00   -.603E-03 -.617E-03 -.149E-02
   -.321E+00 -.906E+00 -.335E+00   0.388E+00 0.201E+01 0.524E+00   0.667E-01 -.928E+00 -.361E+00   0.375E-03 -.707E-03 -.107E-02
   0.825E+00 -.267E+01 0.182E+01   -.117E+00 0.361E+01 -.167E+01   0.104E+00 0.367E+00 -.301E+00   -.205E-03 -.131E-02 -.708E-03
   0.850E+00 -.629E+01 -.656E+01   -.746E+00 0.661E+01 0.599E+01   -.374E+00 0.485E+00 0.904E+00   0.150E-02 0.564E-03 -.460E-03
   -.333E+01 0.266E+01 -.740E+00   0.334E+01 -.150E+01 0.125E+01   0.663E+00 -.875E+00 -.488E+00   0.597E-03 0.217E-02 -.457E-04
   -.635E+01 -.163E+01 0.456E+01   0.644E+01 0.150E+01 -.441E+01   0.894E+00 -.276E+00 -.910E+00   -.307E-03 0.846E-03 -.103E-02
   -.289E+01 -.810E+01 -.693E+01   0.390E+01 0.921E+01 0.602E+01   -.581E+00 -.114E+01 0.165E+01   0.133E-02 0.138E-02 -.623E-03
   0.533E+01 -.358E+01 -.191E+01   -.463E+01 0.323E+01 0.216E+01   -.662E+00 0.139E+00 0.534E+00   0.569E-03 -.275E-04 0.159E-03
   0.447E+01 -.905E+00 -.487E-01   -.444E+01 0.792E+00 0.295E+00   -.566E+00 0.238E-01 0.123E+00   0.971E-03 -.144E-03 -.910E-03
   0.108E+02 0.152E+02 -.755E+01   -.111E+02 -.159E+02 0.743E+01   -.205E+00 -.407E+00 -.179E-01   -.288E-03 -.276E-03 0.473E-04
   -.194E+00 0.166E+01 0.843E+00   0.157E+00 -.212E+01 -.141E+01   0.610E+00 0.152E+00 0.704E+00   0.140E-03 0.673E-03 -.243E-04
   0.490E+01 0.863E+01 -.605E+01   -.437E+01 -.795E+01 0.657E+01   -.362E+00 -.123E+01 -.503E-01   0.969E-03 -.123E-02 -.240E-02
   0.605E+01 0.147E+01 -.200E+01   -.518E+01 -.490E+01 0.431E+00   -.139E+01 0.308E+01 0.215E+01   -.984E-03 -.794E-03 -.419E-03
   -.539E+01 -.136E+01 0.168E+01   0.449E+01 -.532E+00 -.170E+01   0.953E+00 0.309E+01 -.761E+00   -.139E-02 -.202E-02 0.202E-02
   -.573E+01 0.426E+01 -.120E+02   0.560E+01 -.468E+01 0.114E+02   0.124E+01 -.422E+00 0.647E+00   0.223E-03 0.799E-04 -.116E-02
   -.238E+01 -.123E+01 -.688E+01   0.298E+01 0.575E+00 0.529E+01   -.129E+00 0.126E+00 0.162E+01   -.126E-04 0.141E-02 0.129E-02
   -.672E+01 -.656E+01 -.397E+01   0.739E+01 0.688E+01 0.441E+01   -.403E+00 0.830E+00 -.372E+00   0.252E-03 -.488E-03 -.184E-02
   -.484E+01 0.277E+01 0.111E+01   0.507E+01 -.222E+01 -.537E+00   0.258E+00 -.711E+00 -.481E+00   -.335E-02 0.277E-03 -.826E-03
   -.105E+00 -.189E+01 -.553E+01   0.366E+00 0.143E+01 0.561E+01   -.552E+00 -.438E-01 0.798E+00   0.142E-02 -.906E-04 0.123E-03
   -.522E+01 -.975E+01 -.377E+00   0.523E+01 0.868E+01 0.478E+00   0.156E+01 0.880E+00 -.215E+00   0.120E-02 0.198E-03 -.844E-03
   -.265E+01 -.431E+01 -.186E+00   0.313E+01 0.466E+01 0.206E+00   0.135E+00 0.223E+00 0.356E+00   0.208E-03 0.881E-03 -.706E-03
   0.647E+00 0.846E+01 -.577E+01   -.179E+00 -.735E+01 0.544E+01   0.453E+00 -.109E+01 0.757E+00   0.198E-02 0.183E-02 0.448E-03
   0.261E+01 -.263E+01 -.263E+01   -.249E+01 0.216E+01 0.320E+01   -.166E-01 0.121E+00 0.546E+00   0.696E-03 0.604E-03 -.202E-03
   0.479E+01 0.118E+01 0.799E+00   -.487E+01 -.204E+00 -.645E+00   -.938E+00 -.465E+00 0.286E+00   0.915E-03 0.428E-03 -.632E-03
   0.200E+00 -.129E+02 -.330E+00   -.240E+01 0.133E+02 -.656E+00   0.425E+00 -.233E+00 -.320E+00   -.241E-02 -.223E-02 0.156E-02
   0.409E+01 -.677E+00 -.506E+01   -.456E+01 0.719E+00 0.423E+01   -.513E+00 -.280E+00 0.108E+01   0.177E-02 -.355E-03 -.934E-03
   0.175E+01 0.550E+01 -.176E+01   -.210E+01 -.492E+01 0.217E+01   0.213E+00 -.105E+01 0.382E+00   -.395E-03 0.389E-03 -.164E-02
   0.684E+01 0.378E+01 0.287E+01   -.771E+01 -.245E+01 -.288E+01   0.110E+01 -.805E+00 -.426E-01   0.443E-03 -.223E-03 0.113E-02
   0.494E+01 0.150E+01 -.740E+00   -.502E+01 -.116E+01 0.190E+00   -.504E+00 0.486E+00 0.788E+00   -.475E-04 -.107E-02 0.138E-02
   0.726E+01 -.389E+00 -.125E+02   -.660E+01 0.758E+00 0.121E+02   -.112E+01 0.729E+00 0.979E+00   -.250E-04 -.130E-03 -.212E-02
   -.207E+01 0.963E+00 0.140E+01   0.233E+01 -.164E+01 -.257E+01   0.169E+00 0.683E+00 0.539E+00   0.362E-03 -.883E-03 0.935E-03
   0.226E+01 -.807E+01 0.347E+01   -.723E+00 0.730E+01 -.285E+01   -.109E+01 0.302E+01 -.582E+00   0.538E-03 -.107E-02 0.944E-03
   -.160E+01 -.173E+01 -.305E+01   0.182E+01 0.186E+01 0.373E+01   0.231E+00 0.471E+00 -.376E+00   -.134E-02 -.169E-02 -.111E-02
   -.334E+00 0.603E+00 -.407E+01   0.944E+00 -.794E+00 0.445E+01   0.306E-02 0.265E+00 0.944E+00   0.110E-02 0.120E-02 0.158E-02
   -.552E+01 0.182E+01 0.542E+01   0.467E+01 -.153E+01 -.526E+01   0.401E+00 -.514E+00 -.177E+01   0.890E-03 0.197E-04 -.760E-03
   0.252E+00 0.225E+01 -.255E+01   -.302E+00 -.166E+01 0.281E+01   -.615E+00 -.209E+00 0.182E+00   0.112E-02 0.572E-03 -.122E-02
   0.534E+01 0.521E+01 -.169E+01   -.494E+01 -.471E+01 0.180E+01   -.237E+00 -.359E+00 -.186E+00   0.198E-02 0.539E-03 0.905E-03
   0.536E+01 0.150E+01 0.425E+00   -.519E+01 -.163E+01 -.276E+00   -.369E+00 -.245E+00 0.303E+00   -.150E-02 0.985E-03 -.722E-03
   0.288E+01 0.406E+01 -.339E+01   -.224E+01 -.398E+01 0.340E+01   -.267E+00 -.990E+00 0.675E+00   0.142E-02 0.168E-02 -.219E-03
   -.124E+01 -.218E+01 -.323E+01   0.970E+00 0.214E+01 0.377E+01   0.115E+01 -.229E-01 0.114E+01   -.142E-02 -.123E-02 0.906E-03
   0.360E+01 -.842E+00 -.549E+01   -.373E+01 0.137E+01 0.578E+01   -.448E+00 0.355E-01 0.571E+00   -.175E-03 0.161E-02 -.121E-02
   -.182E+01 0.120E+01 0.390E+01   0.156E+01 -.853E+00 -.370E+01   0.538E+00 0.206E-01 -.106E+01   0.425E-04 -.154E-03 0.774E-03
   -.252E+01 -.212E+01 -.439E+01   0.251E+01 0.238E+01 0.362E+01   0.105E+01 -.238E+00 0.427E+00   0.242E-03 -.184E-02 0.309E-03
   -.321E+01 -.497E+01 0.119E+01   0.325E+01 0.449E+01 -.752E+00   0.589E+00 0.424E+00 -.442E+00   -.117E-02 0.498E-03 0.196E-03
   0.977E+00 0.287E+01 0.100E+01   -.349E+00 -.286E+01 -.761E+00   0.624E-02 -.695E+00 -.343E+00   -.184E-02 -.156E-02 -.569E-03
   -.168E+01 -.328E+01 -.267E+01   0.125E+01 0.328E+01 0.224E+01   -.286E+00 0.702E+00 0.561E+00   -.227E-03 0.131E-03 0.390E-03
   -.520E+01 0.226E+01 0.119E+01   0.625E+01 -.234E+01 -.519E+00   0.642E+00 -.442E+00 -.142E+00   0.584E-03 -.422E-03 0.503E-03
   -.317E+01 -.190E+01 -.112E+00   0.413E+01 0.125E+01 -.188E-01   0.731E+00 0.693E-01 -.380E+00   -.147E-02 0.956E-03 -.195E-02
   -.924E+00 0.412E+01 -.388E+01   0.724E+00 -.390E+01 0.374E+01   -.970E-01 -.528E+00 0.516E+00   0.119E-02 0.697E-03 -.173E-03
   -.296E+01 0.212E+01 0.357E+01   0.283E+01 -.281E+01 -.336E+01   0.382E+00 -.501E+00 -.644E+00   -.466E-03 -.114E-02 -.560E-03
   -.395E+01 -.298E+01 -.278E+01   0.355E+01 0.230E+01 0.237E+01   0.535E-01 0.816E+00 0.984E-01   0.284E-03 -.392E-03 -.232E-03
   -.216E+01 -.207E+01 -.473E+01   0.241E+01 0.194E+01 0.499E+01   0.168E+00 0.685E+00 0.618E+00   0.411E-04 0.307E-02 0.720E-03
   0.890E+00 -.381E-01 0.121E+00   -.563E+00 -.268E+00 -.398E+00   0.730E-01 0.109E+00 -.107E+00   0.341E-03 -.178E-02 0.157E-05
   0.136E+01 0.710E+00 0.814E+00   -.176E+01 -.183E+01 -.800E+00   -.791E-01 0.251E+00 -.604E+00   -.226E-03 -.973E-03 -.600E-03
   -.204E+01 0.870E+01 -.199E+01   0.213E+01 -.779E+01 0.144E+01   0.683E+00 -.481E+00 0.660E+00   -.112E-02 -.241E-03 0.391E-03
   -.175E+01 0.346E+01 -.838E+00   0.146E+01 -.378E+01 0.423E+00   0.327E+00 0.558E+00 0.158E+00   0.101E-02 -.315E-03 -.112E-03
   0.223E+00 0.299E+00 -.159E+00   0.146E+00 -.688E+00 0.661E+00   0.120E+01 0.196E+00 -.359E+00   -.361E-03 -.444E-03 0.143E-03
   0.101E+01 0.603E+01 0.296E+01   -.137E+01 -.502E+01 -.309E+01   0.202E+00 -.673E+00 -.734E+00   -.109E-02 -.193E-03 0.964E-03
   -.454E+01 -.282E+01 -.351E+01   0.386E+01 0.312E+01 0.326E+01   0.103E+01 0.144E+01 0.571E+00   -.186E-02 0.110E-02 0.103E-04
   0.169E+01 -.690E+00 -.161E+01   -.161E+01 0.741E+00 0.230E+01   0.182E+00 -.793E+00 -.267E+00   -.433E-04 -.903E-04 0.528E-03
   -.229E+01 -.353E+01 -.721E+00   0.168E+01 0.320E+01 0.339E+00   0.829E+00 0.221E+00 0.406E+00   -.320E-03 0.112E-03 0.322E-03
   -.133E+01 0.176E+01 -.400E+01   0.134E+01 -.687E+00 0.338E+01   0.354E+00 -.135E+01 0.730E+00   -.174E-02 -.131E-04 -.155E-03
   -.314E+01 -.409E+01 0.106E+01   0.245E+01 0.420E+01 -.539E+00   0.233E+00 -.299E+00 -.179E+00   -.439E-03 0.506E-03 0.163E-02
   0.299E+01 0.522E-01 0.209E+01   -.252E+01 0.568E+00 -.160E+01   -.972E+00 -.609E+00 -.116E+01   0.407E-03 -.173E-02 -.695E-03
   -.581E+00 0.364E+01 0.212E+01   0.268E+00 -.295E+01 -.262E+01   -.229E+00 -.132E+01 -.120E+01   0.221E-03 0.221E-02 0.895E-03
   -.185E+01 -.644E+00 -.120E+00   0.166E+01 0.105E+01 -.627E+00   0.538E-01 -.262E+00 -.417E+00   0.276E-03 0.156E-02 0.145E-02
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 -----------------------------------------------------------------------------------------------
   -.115E+01 -.124E+02 -.612E+02   0.888E-13 0.652E-12 -.519E-12   0.116E+01 0.124E+02 0.612E+02   0.105E-01 -.310E-02 0.253E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.65223      0.89136      5.18800         0.152129     -0.967669      0.382403
      1.65162      0.91019     10.38653        -1.551039     -0.331974      0.266642
      1.59251      0.90071     15.68845         0.392291     -0.169324      0.750907
      3.20453      3.78021      5.35872         0.074034     -0.156519     -0.878362
      3.22315      3.59156     10.44890        -0.510405      1.012307      0.018962
      3.19207      3.62854      0.00537         0.358860      0.310785      0.580919
      4.73765      6.56084      5.31752        -0.153651      0.191187     -0.833542
      4.80089      6.49521     10.56896        -0.068359      0.110483     -0.111493
      4.88942      6.47963     15.72469        -0.497451     -0.540091      0.689291
      6.41916      9.16474      5.03596         0.104767      1.693591      1.758880
      6.49214      9.18587     10.41812        -0.647297      1.077843      0.842587
      6.24731      9.34295      0.04310         0.703248     -0.495984     -0.472489
      8.13542     11.96105      5.32580         0.031251     -0.061506     -0.795800
      7.98179     12.08536     10.53472        -0.171406     -0.329803      0.344226
      8.00193     12.01529     15.68082        -0.656169      0.446648      0.530364
      3.38831     -1.78788      5.28868        -0.580580     -0.947208     -1.478455
      3.20733     -1.87528     10.56013         0.115069     -0.520551     -0.670054
      3.15094     -1.99224     15.69485         0.617152      0.179189      0.043869
      4.76289      0.90261      4.95818         0.484703      0.911493      1.400420
      4.75493      0.74959     10.47302         0.755090      0.788495      0.505539
      4.80706      0.88855     15.66098        -0.867574     -0.483057      1.282135
      6.47577      3.87920      5.16240        -0.647849      2.592763     -0.475359
      6.11299      3.54792     10.70482         1.150132      0.963263      0.343862
      6.43558      3.57629      0.00134        -0.508846      1.614411     -0.428614
      8.14398      6.51791      5.13210        -0.673729      0.826192      0.538481
      7.98755      6.42184     10.46924         0.134474      0.174077     -0.173343
      7.93556      6.40743     15.72395         0.811870      1.304654     -0.154169
      9.75862      9.23709      5.19422        -0.268894      0.798493      0.331837
      9.60908      9.20008     10.46399         0.674253      0.287356      0.021186
      9.59316      9.25944      0.05522         0.989698     -0.398783     -0.758807
      4.95257     -4.52469      5.13636         0.432020     -0.024379      0.741175
      4.85024     -4.65776     10.36781         0.040099     -0.211569      0.774411
      4.88708     -4.73845     15.70865        -0.537933     -0.089248      0.368362
      6.30451      1.97022      7.06273        -0.547567     -1.080060     -0.134797
      6.39668     -1.93172     10.32202         0.573077     -0.316319      0.141963
      6.37419     -1.88959      0.07952         0.164406     -0.547432      0.467610
      8.23344      1.18970      5.03725        -0.518215     -0.349313      0.576453
      7.93924      0.61025     10.70580         0.044180      1.192629     -0.787370
      7.96440      0.93680      0.04428         1.111219     -0.848848      0.044791
      9.74553      3.87318      5.28781         0.474009     -0.525939      0.037786
      9.79326      3.68213     10.51172         0.270121      1.151553      0.060985
      9.62589      3.63890     15.63984         0.486160     -0.161237      0.093427
     11.37011      6.62064      5.12573        -0.289499     -0.507383      0.873863
     11.18765      6.51778     10.47952         1.580353     -0.195975     -0.115370
     11.19904      6.42814     15.67250         0.607853      0.577443      0.375000
      6.40624     -7.42945      5.21735         0.923096      0.030221      0.420466
      6.44427     -7.39506     10.37359         0.098648     -0.353607      1.112678
      6.44957     -7.51805     15.69951        -1.019168      0.515742      0.439692
      8.06646     -4.50476      5.30325        -1.773369      0.087010     -1.304231
      8.10860     -4.70108     10.46032        -0.973407     -0.238612      0.244284
      8.05396     -4.68725     15.70291        -0.146018     -0.468127      0.785484
      9.66501     -1.74054      5.14404         0.229604      0.526930     -0.055840
      9.52805     -1.99765     10.42995        -0.590203      0.828708      0.239608
      9.52509     -1.93735      0.02339        -0.463083      1.097523      0.534388
     11.39983      0.93516      5.22248         0.431233      0.003183     -0.632202
     11.22316      0.73199     10.47253         0.447144      2.258101      0.041240
     11.15672      0.82788     15.59767         0.449362      0.595451      0.297388
     12.91353      3.73476      5.06858         0.614374      0.074737      1.319984
     12.94387      3.72078     10.61131        -0.450697     -0.221264     -1.615676
     12.88527      3.56900     15.64514        -0.663861      0.381496      0.445123
      8.04055    -10.24756      5.23722         0.169414      0.140077     -0.078270
      8.04658    -10.20687     10.45462        -0.203550     -0.366931      0.451230
      7.99514    -10.25252     15.67322         0.364997     -0.910456      0.679585
      9.57659     -7.37999      5.07108         0.874176     -0.064038      1.681439
      9.71535     -7.52833     10.53634        -0.570944      0.560161      0.859185
      9.62908     -7.54241      0.14973         0.284588      0.369988     -0.863553
     11.17813     -4.62597      5.30646         1.046534      0.018521     -0.342168
     11.23563     -4.68567     10.40656         0.622943     -0.056967     -0.004197
     11.13283     -4.62250     15.73307         0.632117     -0.686383     -0.105082
     12.96751     -1.91442      5.26906        -0.724006      0.702690      0.130000
     12.71803     -1.90636     10.41696         1.686587     -0.521500      0.528275
     12.65231     -1.85610     15.65922         1.692388     -0.582577     -0.511876
     14.61027      0.85000      5.24778        -0.295585     -0.304812      0.381901
     14.44006      0.99181     10.49827         0.253259     -1.198358     -0.440480
     14.50334      0.81296     15.72527        -0.352382      0.134855     -0.309373
      1.59733     -1.07490      2.55703         0.425545      0.558158      0.875102
      1.57562     -0.98515      7.89940         0.399771     -0.199371     -0.383807
      1.66285     -0.88070     13.14851        -0.481539     -0.869777     -0.590478
      3.16918      1.76349      2.61420         0.775425      0.424083      0.111266
      3.22425      1.81267      7.81062         0.038993      0.244584     -0.257481
      3.09794      1.89211     13.03536         1.568918     -0.193355      0.142364
      4.79512      4.62103      2.66341        -0.161860      0.341446     -0.866510
      4.74948      4.61608      7.89742         0.349486      1.741318      0.325176
      4.79786      4.64058     13.15087         0.269358     -0.741541      0.425223
      6.37418      7.40556      2.61740         0.218977     -0.108864      0.024610
      6.36204      7.45213      7.80566         0.361824     -0.278355      0.109020
      6.47366      7.44432     13.07697        -0.455220     -0.180499      0.339193
      8.08591     10.17248      2.63876        -0.506025      0.009413     -0.669298
      8.13331     10.15082      7.94798        -0.542087     -0.635770     -1.704200
      8.05492     10.15046     13.22731        -0.138951      0.147479     -1.163020
      3.37070     -3.75304      2.63091        -0.343521     -0.057738     -0.005913
      3.26640     -3.69589      7.85223        -0.062989     -0.726437     -0.044662
      3.25483     -3.74518     13.02833         0.012193     -0.867901      0.182190
      4.86507     -0.97333      2.68027        -0.369825     -0.044098     -1.167742
      4.82079     -0.87609      7.72698         0.677280     -1.148280      0.354081
      4.89400     -0.96409     13.19487        -0.648353     -0.459290     -0.743844
      6.44601      1.93574      2.59685        -0.274599     -0.392334      0.207568
      7.87121      2.63666      9.01956        -0.159270     -0.545871     -0.420960
      6.39827      1.71717     13.16912         0.205646      1.117823     -0.113357
      8.11621      4.65382      2.54435        -0.516110      0.267017      0.029660
      8.02086      4.80179      7.75375         0.570005      0.742574      0.078154
      8.01731      4.60066     13.12517         0.318011     -0.410263      0.110091
      9.63393      7.45301      2.48384         0.224429      0.047923      0.639010
      9.72519      7.40940      7.79412         0.313534     -0.151740      0.064223
      9.60676      7.40399     13.10993         0.479038     -0.382915      0.100890
      4.80454     -6.57942      2.63213         0.549305      0.694259     -0.715990
      4.92526     -6.47393      7.79964        -1.186940      0.394840      0.011791
      4.84023     -6.55976     13.01601        -0.378348     -0.541164      0.616913
      6.52653     -3.72483      2.67411        -0.185836     -0.105859     -0.357555
      6.37568     -3.67172      7.69327         1.235134      0.844117      1.272828
      6.47866     -3.85115     13.08214        -0.466736      1.111037      0.103803
      8.02900     -0.80032      2.72460        -0.116575     -1.268963      0.331595
      7.96704     -0.76759      7.50529        -1.560868     -1.058253      0.886894
      7.81996     -0.98779     13.20226         1.862124     -0.616887     -0.212600
      9.82146      1.93108      2.56025        -0.715944     -0.749021      0.118846
      9.87945      1.85291      7.71965        -0.611532      1.241629      0.026331
      9.68118      1.83732     13.00238        -0.919387     -0.428032      1.400620
     11.29299      4.62678      2.58622         0.043772      0.270476     -0.550300
     11.39234      4.66305      7.89757        -0.148819      0.167732     -0.183259
     11.22998      4.61696     13.12734         0.469343     -0.394373     -0.502416
      6.46019     -9.25540      2.50561         0.090613     -0.501868      0.752359
      6.44353     -9.30893      7.82209        -0.261711     -0.034787      0.336498
      6.44880     -9.34311     13.07980        -0.287669      0.337123     -0.646899
      8.02759     -6.43789      2.72252        -0.133235     -0.604862     -1.025994
      8.14393     -6.52357      7.89327        -0.809048      0.043357     -0.670680
      8.06033     -6.50269     13.16045         0.243856     -1.248221     -0.278815
      9.63414     -3.68395      2.62163         0.230725      0.294709      0.607620
      9.56052     -3.63852      7.69210         0.474352      0.137205      1.324093
      9.70487     -3.72068     13.02828        -0.677925     -0.279755      0.616612
     11.40817     -0.90947      2.54172        -1.693718      0.113315      0.822484
     11.15229     -0.90501      7.85131         1.751150     -1.148800     -0.007287
     11.07299     -0.99470     13.03744         0.635180     -0.495047      0.337431
     12.96809      1.79651      2.58329        -0.426573      0.557960     -0.185534
     12.87614      1.79760      7.87659         2.095514      0.836675      0.190610
     12.82292      1.68001     13.10151         0.849174      1.154362     -0.392730
      8.05826    -12.10941      2.58473         0.044255     -0.459394      0.407507
      8.06442    -12.14555      7.85306        -0.752691      0.256208     -0.115642
      8.04852    -12.11848     13.05468        -0.480199     -0.098614     -0.028264
      9.65029     -9.45855      2.72229         0.054404      1.166608     -0.668183
      9.60339     -9.30082      7.94609        -0.054003      0.424637     -0.957254
      9.65026     -9.36294     13.15585         0.149681      1.048383     -0.403673
     11.19560     -6.50900      2.59033         0.867727     -0.355994     -0.026685
     11.16419     -6.52589      7.93941         0.306919      0.538240     -0.650054
     11.32619     -6.53467     13.27761        -1.176618     -0.049974     -1.384747
     12.78499     -3.72030      2.61669         0.231188     -0.649865     -0.106311
     12.91306     -3.80610      7.83754        -0.203259      0.494841     -0.246728
     12.80371     -3.73815     13.00331         0.460808     -0.363515      0.263721
     14.49511     -1.03983      2.61512         0.111744      0.250589      0.233304
     14.44979     -1.08823      7.92277        -0.212512      0.795773      0.015021
     14.45533     -1.01607     13.06238        -0.234691      0.061334      0.130712
      1.60406      0.85545      1.96473        -0.311837     -0.343842     -0.501492
      1.62931      0.88929      7.20885        -0.253337     -0.353316      0.010705
      1.59671      0.92016     12.34167        -0.168933     -0.219261      0.636532
      3.20649      3.63002      2.01287         0.200069      0.207244     -0.537480
      3.17251      3.73588      7.32059         0.013777     -0.878389     -0.442384
      3.22989      3.74790     12.38018        -0.150002     -0.699031      0.802018
      4.81014      6.48648      2.00916        -0.549361     -0.404736     -0.827674
      4.71626      6.55989      7.25166         0.690521     -1.142672      0.291098
      4.84802      6.45667     12.53453         0.039702      0.660382     -0.319925
      6.38912      9.25556      1.99062        -0.044805      0.530002      0.379899
      6.49550      9.24058      7.13578        -0.320439      0.780798     -0.045665
      6.43286      9.27277     12.42254         0.138102      0.243617      0.054741
      8.01000     11.99748      1.94404         0.382652      0.035432     -0.442555
      8.01096     11.96787      7.28023         0.681240      0.441361      0.022398
      8.10638     12.01813     12.53473        -0.525144      0.263205     -0.251605
      3.24171     -1.93615      1.90815         0.075748      0.280786      0.252731
      3.21834     -1.89833      7.19805        -0.649373      1.152433      0.773348
      3.27503     -1.85486     12.53202        -0.546923      0.041131     -0.439790
      4.85500      0.94640      1.94480        -0.023017     -0.118153      0.254739
      4.78305      0.93117      7.03727        -0.856412      0.188909      0.031823
      4.79765      0.89100     12.48249        -0.437808     -0.068176     -0.503608
      6.44817      3.76207      1.92164         0.007483      0.080784      1.247565
      6.37903      3.85348      7.15921         0.539931      0.703059      0.486968
      6.43704      3.62075     12.61554        -0.858969     -0.015005     -0.685367
      8.00787      6.54159      1.93907        -0.063821     -0.665434      0.191225
      8.05265      6.61998      7.15306        -0.231710     -0.822390     -0.351655
      8.01390      6.39930     12.43686         0.193720      0.615645     -0.267391
      9.72348      9.32778      1.99613        -0.045369     -0.224414     -0.343088
      9.73564      9.23909      7.21145        -0.271115      0.629305     -0.249848
      9.63712      9.21918     12.42963         0.055424      0.470242      0.252833
      4.95698     -4.73845      1.98856        -0.855062      0.415287     -0.968763
      4.84695     -4.60694      7.14888        -0.828783     -1.096737     -0.048437
      4.87756     -4.74108     12.38191        -0.603876      0.790773      0.007155
      6.44891     -1.88687      2.02784         0.711118      0.746125     -0.526531
      6.35829     -1.84871      7.20945         1.108790      1.216179      0.357201
      6.39530     -1.93749     12.36467        -0.476299     -0.256058      0.232950
      8.07542      1.01777      1.99936         0.338950      0.545419      0.267169
      8.06082      1.31264      7.27347         0.589498     -1.557074     -0.372131
      8.05382      0.85478     12.55850        -0.454672      0.099945      0.168874
      9.67744      3.73351      1.85257         0.376886      0.012188      0.695388
      9.67297      3.77966      7.30747         0.225376      0.186533     -0.715095
      9.62626      3.64741     12.42911         0.055992      0.818866      0.303758
     11.22531      6.50126      1.94612         0.470381     -0.635778     -0.461629
     11.34014      6.48509      7.13773        -0.043070      0.149650      0.157347
     11.20343      6.42713     12.43224         0.224666      0.665276      0.270076
      6.45381     -7.42407      1.96243         0.056321      0.143179     -0.372003
      6.47193     -7.42874      7.21906         0.678136     -0.550939     -0.268199
      6.46361     -7.46130     12.38265         0.074817     -0.327776      0.467149
      8.11362     -4.65892      1.94985        -0.107514      0.041705     -0.352865
      7.99767     -4.67606      7.23737         0.499603      0.205023     -0.017920
      8.10861     -4.69940     12.48369        -0.089723      0.098281     -0.700172
      9.66308     -1.79930      2.03340         0.057962     -0.060287     -0.645710
      9.63129     -1.71226      7.14053        -0.873591     -0.997826     -0.338267
      9.47768     -1.88508     12.44357        -0.014765      0.053674     -0.617515
     11.33960      0.93506      1.79642        -0.004976     -0.020352      1.357174
     11.36018      0.89751      7.21833        -0.193343     -0.546044     -1.125394
     11.20927      0.84723     12.44095         0.027902     -0.149226     -0.917975
     12.92583      3.68905      1.91594        -0.481519     -0.305484     -0.045843
     12.91445      3.64605      7.13868        -0.279051      0.152575      0.000960
     12.83778      3.60375     12.49188         0.231894      0.189310      1.123154
      8.03294    -10.26576      1.96005         0.192048     -0.169790     -0.613867
      8.04892    -10.23520      7.19547        -0.033858     -0.634343      0.499620
      8.07968    -10.25807     12.44096        -0.477821     -0.180576      0.044363
      9.62992     -7.52588      2.08549        -0.552527     -0.237402      0.220523
      9.67883     -7.47494      7.17037        -0.440263     -0.232759     -0.181760
      9.67920     -7.48406     12.52937         0.314231      0.123291      0.160336
     11.19311     -4.68929      1.94014         0.293932      0.892151      0.240121
     11.21179     -4.64242      7.27374        -0.005130     -0.137900     -0.225585
     11.23415     -4.71513     12.36383         0.304748     -0.295178      0.841098
     12.88831     -1.92941      1.84854         0.120496      0.303109      0.742118
     12.80075     -1.89389      7.25310        -0.008514     -0.278750     -0.028682
     12.72870     -1.88813     12.41387         0.576533      0.429429     -0.131632
     14.52952      0.83866      1.97258         0.089453     -0.169769     -0.321148
     14.48679      0.77238      7.26891         0.273115      0.926476     -0.524183
     14.47647      0.88468     12.43972         0.035826     -0.351484      0.253408
      1.64812     -1.02964      4.59344         0.000395      0.550081     -0.098387
      1.56776     -0.98510      9.89544         0.243643      0.260919     -0.523389
      1.56256     -0.96800     15.09962         0.202706     -0.015260     -0.167405
      3.18601      1.95049      4.61178        -0.079440      0.240250     -0.454487
      3.25634      1.77861      9.78479         0.261952      0.124954     -0.136626
      3.20965      1.81679     14.98330        -0.364666     -0.135130      0.552377
      4.78247      4.75464      4.60022         0.193364     -0.983473      0.705355
      4.77952      4.66341      9.88223         0.126116     -0.773332     -0.268664
      4.82702      4.54606     15.09834        -0.169235      0.658352      0.375277
      6.40392      7.32217      4.59324         0.435676     -0.256777     -0.302581
      6.38897      7.35220      9.80433         0.467319     -0.328857     -0.004819
      6.43764      7.47742     15.04178        -0.348902     -0.276368      0.336158
      8.08762     10.11605      4.55862        -0.095937      0.122679      0.744700
      8.05615     10.20591      9.85463        -0.127242     -0.095843      0.472711
      7.96965     10.14877     15.18083        -0.096608     -0.044361     -0.577586
      3.30054     -3.73581      4.60349        -0.775629      0.887935     -0.303673
      3.19084     -3.76046      9.83938        -0.215325      0.310221      0.234882
      3.22704     -3.84047     14.98783        -0.405675      0.166061      0.814057
      4.85813     -0.84705      4.52622        -0.362074     -0.991880      0.392237
      4.81494     -0.98954      9.75890        -1.066598     -0.172930      0.019662
      4.79469     -0.99268     15.13866        -0.411793      0.121253     -0.376465
      6.46973      2.08698      4.76138        -0.096486     -2.569531     -1.279011
      6.43777      1.78317      9.92092        -0.495830     -0.113167      0.541961
      6.39984      1.78386     15.12787        -0.055810      0.004373     -0.896529
      8.14723      4.67816      4.54328        -0.386961     -0.147689     -0.116391
      8.02673      4.52131      9.83204        -0.397115     -1.053377     -0.550771
      8.01873      4.58378     15.10807        -0.309156     -0.344767     -0.648608
      9.71747      7.43489      4.46446        -0.124714     -0.177375      0.390815
      9.60487      7.31049      9.76089        -0.621958      0.710387      0.368233
      9.58258      7.37684     15.07501        -0.237529     -0.070775      0.277282
      4.92209     -6.40786      4.56757        -0.785996     -0.846894     -0.052149
      4.83718     -6.52090      9.77762        -0.977360     -0.090006      0.028886
      4.80007     -6.61223     15.02985         0.306769      0.147243     -0.107360
      6.48315     -3.65025      4.51894         1.186266     -0.525523      1.402313
      6.48339     -3.80109      9.81490         0.082154      0.160309     -0.594249
      6.48663     -3.74856     15.10416        -0.836246      0.076414     -0.831270
      8.23030     -0.60516      4.64887        -0.185487     -0.754118     -0.456303
      8.00391     -0.93242      9.71467         0.383346     -1.169430     -0.610543
      7.90060     -0.90916     15.13264         0.798193     -0.448862      0.174461
      9.89332      2.04153      4.58644         0.076365      0.348742     -0.346777
      9.58615      1.92508      9.69749         0.316553     -1.308532      1.174906
      9.56457      1.77015     14.99208         0.229010      0.700908      0.068358
     11.32590      4.73639      4.56600         0.113856     -0.172348     -0.464320
     11.35140      4.65512      9.90409        -0.159537     -0.216736     -0.731342
     11.24935      4.57150     15.06682         0.106541     -0.375461     -0.020788
      6.51194     -9.26989      4.49310        -0.533204      0.003256      0.440735
      6.44527     -9.27133      9.85556        -0.055473     -0.598926     -0.664393
      6.39405     -9.36959     15.02369         0.269597      0.049618      0.372719
      7.99217     -6.40614      4.65584         0.254726     -0.232209     -0.190436
      8.11282     -6.57005      9.85454         0.397205      0.059686     -0.166445
      8.04561     -6.58644     15.16318         0.498031      0.220907     -0.782237
      9.68775     -3.61796      4.64962        -0.399118     -0.118668     -0.677131
      9.64886     -3.79054      9.74417         0.131195      0.422677     -0.331403
      9.58067     -3.71155     15.01924         0.312673     -0.417064     -0.214625
     11.38272     -0.88376      4.55650         0.510573     -0.315322     -0.227967
     11.12277     -1.02166      9.81214        -0.119890     -0.084559     -0.351566
     11.07578     -1.00668     15.00060        -0.048241      0.258752      0.008109
     13.05531      1.86518      4.57216        -0.889239     -0.590487     -0.276264
     12.81794      1.84396      9.85529        -0.787106     -0.032448      0.097580
     12.84523      1.70230     15.02375         0.061964      0.212236      0.585110
      8.13510    -12.10977      4.58964        -0.711721      0.297653     -0.287037
      8.01139    -12.07613      9.83801         0.703621     -0.136245     -0.229721
      8.04611    -12.15800     15.02590        -0.453766      0.419382      0.257235
      9.65579     -9.26901      4.66500        -0.087007     -0.548936     -0.260427
      9.68753     -9.36516      9.88915        -0.018674      0.107639     -0.393701
      9.63730     -9.38381     15.12610         0.163159      0.405994     -0.219326
     11.24047     -6.42125      4.53774        -0.234846     -0.483662      0.699957
     11.26949     -6.56149      9.87639        -0.117536     -0.027258      0.026395
     11.27616     -6.55115     15.21754        -0.641046      0.066443     -0.218804
     12.81075     -3.71277      4.57721         0.577356     -0.858293      0.107506
     12.91850     -3.78559      9.81964        -0.456292     -0.019038     -0.009960
     12.71116     -3.71956     14.99385         0.544472     -0.122305      0.274010
     14.60391     -1.04927      4.61730        -0.506344      0.602236     -0.334604
     14.38032     -0.92729      9.89566         0.345463     -0.295653      0.081100
     14.37208     -1.02057     15.06511         0.310692     -0.109825     -0.363489
 -----------------------------------------------------------------------------------
    total drift:                                0.016911     -0.023687     -0.001360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.05106640 eV

  energy  without entropy=    -1800.05080051  energy(sigma->0) =    -1800.05093345
 
 d Force =-0.1113118E+00[-0.162E+00,-0.608E-01]  d Energy =-0.1110412E+00-0.271E-03
 d Force =-0.8498958E+00[-0.108E+01,-0.617E+00]  d Ewald  =-0.8498363E+00-0.595E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.871875    1.027307
  FORCE total and by dimension   17.793480    2.592763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         208461908                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.051066  see above
  kinetic energy EKIN   =        10.715330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1789.335736 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.732
 mean temperature <T/S>/<1/S>  :   287.732

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.3488: real time      0.3734
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.07 KBytes
  max/ min on nodes  :       6977.49       4330.73

    ORTHCH:  cpu time      0.3354: real time      0.3373
    POTLOK:  cpu time      0.0774: real time      0.0780
    EDDIAG:  cpu time      0.3519: real time      0.3543
     LOOP+:  cpu time     11.8289: real time     11.9688
    4ORBIT:  cpu time      0.0000: real time      0.0042

 total amount of memory used by VASP MPI-rank0   104585. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      45124. kBytes
   fftplans  :       4700. kBytes
   grid      :       7601. kBytes
   one-center:        105. kBytes
   wavefun   :      17055. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    11327.979
                            User time (sec):    11310.792
                          System time (sec):       17.187
                         Elapsed time (sec):    11474.369
  
                   Maximum memory used (kb):      693088.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5625422
                          Major page faults:           40
                 Voluntary context switches:        20497
